lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide

C116H139BCl13F4I2LiN18O31S2 — CID 157372089

About lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide

lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide (PubChem CID 157372089) has the molecular formula C116H139BCl13F4I2LiN18O31S2 and a molecular weight of 3154.06 g/mol. Its IUPAC name is lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide.

Molecular Properties

• Compound Name: lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide
• PubChem CID: 157372089
• Molecular Formula: C116H139BCl13F4I2LiN18O31S2
• Molecular Weight: 3154.06 g/mol
• Exact Mass: 3146.35
• IUPAC Name: lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide
• SMILES: C.CC(=O)Cl.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.COC(=O)C(F)(F)S(=O)(=O)F.COC(=O)c1cc(C)c(Cl)cc1N.COC(=O)c1cc(C)c(Cl)cc1NC(C)=O.COC(=O)c1cc(I)c(Cl)cc1N.COC(=O)c1cc(I)c(Cl)cc1NC(C)=O.COC(=O)c1ccc(Cl)cc1N.Cc1cc(C(=O)O)c(N)cc1Cl.Cc1cc2c(=O)[nH]cnc2cc1Cl.Cc1cc2c(Cl)ncnc2cc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1Cl.O=S(Cl)Cl.OB(O)c1ccccc1F.[H]/N=C/N.[Li+].[OH-]
• InChI: InChI=1S/C18H23ClN4O2.C11H12ClNO3.C10H9ClINO3.C9H6Cl2N2.C9H7ClN2O.C9H10ClNO2.C9H18N2O2.C8H7ClINO2.2C8H8ClNO2.C6H6BFO2.C3H3F3O4S.C2H3ClO.C2H4O2.C2H6O.CH4N2.CH4.Cl2OS.Li.H2O/c1-12-9-13-15(10-14(12)19)20-11-21-16(13)22-5-7-23(8-6-22)17(24)25-18(2,3)4;1-6-4-8(11(15)16-3)10(5-9(6)12)13-7(2)14;1-5(14)13-9-4-7(11)8(12)3-6(9)10(15)16-2;1-5-2-6-8(3-7(5)10)12-4-13-9(6)11;1-5-2-6-8(3-7(5)10)11-4-12-9(6)13;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-13-8(12)4-2-6(10)5(9)3-7(4)11;1-4-2-5(8(11)12)7(10)3-6(4)9;1-12-8(11)6-3-2-5(9)4-7(6)10;8-6-4-2-1-3-5(6)7(9)10;1-10-2(7)3(4,5)11(6,8)9;2*1-2(3)4;1-2-3;2-1-3;;1-4(2)3;;/h9-11H,5-8H2,1-4H3;4-5H,1-3H3,(H,13,14);3-4H,1-2H3,(H,13,14);2-4H,1H3;2-4H,1H3,(H,11,12,13);3-4H,11H2,1-2H3;10H,4-7H2,1-3H3;2-3H,11H2,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,10H2,1H3;1-4,9-10H;1H3;1H3;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);1H4;;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1
• InChIKey: ZNTBGBCNPYARMD-UHFFFAOYSA-M
• XLogP: 21.13
• TPSA: 775.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 41
• Rotatable Bonds: 12
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3154.06
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide?

The IUPAC name of lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide (CID 157372089) is lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide.

What is the SMILES notation for lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide?

The canonical SMILES for lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide is C.CC(=O)Cl.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.COC(=O)C(F)(F)S(=O)(=O)F.COC(=O)c1cc(C)c(Cl)cc1N.COC(=O)c1cc(C)c(Cl)cc1NC(C)=O.COC(=O)c1cc(I)c(Cl)cc1N.COC(=O)c1cc(I)c(Cl)cc1NC(C)=O.COC(=O)c1ccc(Cl)cc1N.Cc1cc(C(=O)O)c(N)cc1Cl.Cc1cc2c(=O)[nH]cnc2cc1Cl.Cc1cc2c(Cl)ncnc2cc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1Cl.O=S(Cl)Cl.OB(O)c1ccccc1F.[H]/N=C/N.[Li+].[OH-].

What is the InChIKey of lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide?

The InChIKey is ZNTBGBCNPYARMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23ClN4O2.C11H12ClNO3.C10H9ClINO3.C9H6Cl2N2.C9H7ClN2O.C9H10ClNO2.C9H18N2O2.C8H7ClINO2.2C8H8ClNO2.C6H6BFO2.C3H3F3O4S.C2H3ClO.C2H4O2.C2H6O.CH4N2.CH4.Cl2OS.Li.H2O/c1-12-9-13-15(10-14(12)19)20-11-21-16(13)22-5-7-23(8-6-22)17(24)25-18(2,3)4;1-6-4-8(11(15)16-3)10(5-9(6)12)13-7(2)14;1-5(14)13-9-4-7(11)8(12)3-6(9)10(15)16-2;1-5-2-6-8(3-7(5)10)12-4-13-9(6)11;1-5-2-6-8(3-7(5)10)11-4-12-9(6)13;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-13-8(12)4-2-6(10)5(9)3-7(4)11;1-4-2-5(8(11)12)7(10)3-6(4)9;1-12-8(11)6-3-2-5(9)4-7(6)10;8-6-4-2-1-3-5(6)7(9)10;1-10-2(7)3(4,5)11(6,8)9;2*1-2(3)4;1-2-3;2-1-3;;1-4(2)3;;/h9-11H,5-8H2,1-4H3;4-5H,1-3H3,(H,13,14);3-4H,1-2H3,(H,13,14);2-4H,1H3;2-4H,1H3,(H,11,12,13);3-4H,11H2,1-2H3;10H,4-7H2,1-3H3;2-3H,11H2,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,10H2,1H3;1-4,9-10H;1H3;1H3;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);1H4;;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1.

What are the key properties of lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide?

lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide has a molecular weight of 3154.06 g/mol, XLogP of 21.13, 12 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;acetyl chloride;2-amino-4-chloro-5-methylbenzoic acid;tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-methyl-3H-quinazolin-4-one;4,7-dichloro-6-methylquinazoline;ethanol;(2-fluorophenyl)boronic acid;methane;methanimidamide;methyl 2-acetamido-4-chloro-5-iodobenzoate;methyl 2-acetamido-4-chloro-5-methylbenzoate;methyl 2-amino-4-chlorobenzoate;methyl 2-amino-4-chloro-5-iodobenzoate;methyl 2-amino-4-chloro-5-methylbenzoate;methyl 2,2-difluoro-2-fluorosulfonylacetate;thionyl dichloride;hydroxide is sourced from PubChem (CID 157372089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).