lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane

C116H130Cl9ILiMnN17O12S5 — CID 159508497

About lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane

lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane (PubChem CID 159508497) has the molecular formula C116H130Cl9ILiMnN17O12S5 and a molecular weight of 2622.62 g/mol. Its IUPAC name is lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane.

Molecular Properties

• Compound Name: lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane
• PubChem CID: 159508497
• Molecular Formula: C116H130Cl9ILiMnN17O12S5
• Molecular Weight: 2622.62 g/mol
• Exact Mass: 2616.45
• IUPAC Name: lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane
• SMILES: C.CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2Cl)c1.CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)c1csc(C=O)c1.CC[C@H]1C[C@@H](N)C[C@@H]1C.CN(C)C(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2Cl)c1.CN(C)C(c1cccc(Cl)c1)c1csc(C(O)c2cncnc2Cl)c1.C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(c3cccc(Cl)c3)N(C)C)cs2)C[C@@H]1CO.Clc1ncncc1I.O=[Mn]=O.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C25H29ClN4O2S.C21H19Cl2N3O3S.C18H17Cl2N3OS.C18H15Cl2N3OS.C17H18ClNO3S.C8H17N.C4H2ClIN2.C4H9.CH4.Li.Mn.2O/c1-15-7-20(9-17(15)12-31)29-25-21(11-27-14-28-25)24(32)22-10-18(13-33-22)23(30(2)3)16-5-4-6-19(26)8-16;1-21(2,3)29-20(28)26-17(12-5-4-6-14(22)7-12)13-8-16(30-10-13)18(27)15-9-24-11-25-19(15)23;2*1-23(2)16(11-4-3-5-13(19)6-11)12-7-15(25-9-12)17(24)14-8-21-10-22-18(14)20;1-17(2,3)22-16(21)19-15(11-5-4-6-13(18)7-11)12-8-14(9-20)23-10-12;1-3-7-5-8(9)4-6(7)2;5-4-3(6)1-7-2-8-4;1-3-4-2;;;;;/h4-6,8,10-11,13-15,17,20,23,31H,7,9,12H2,1-3H3,(H,27,28,29);4-11,17H,1-3H3,(H,26,28);3-10,16-17,24H,1-2H3;3-10,16H,1-2H3;4-10,15H,1-3H3,(H,19,21);6-8H,3-5,9H2,1-2H3;1-2H;1,3-4H2,2H3;1H4;;;;/q;;;;;;;-1;;+1;;;/t15-,17+,20-,23?;;;;;6-,7-,8-;;;;;;;/m0....0......./s1
• InChIKey: WKTRWAXOSTUGOB-OYTKFFOLSA-N
• XLogP: 27.24
• TPSA: 396.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2622.62
LogP ≤ 5	27.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane?

The IUPAC name of lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane (CID 159508497) is lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane.

What is the SMILES notation for lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane?

The canonical SMILES for lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane is C.CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2Cl)c1.CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)c1csc(C=O)c1.CC[C@H]1C[C@@H](N)C[C@@H]1C.CN(C)C(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2Cl)c1.CN(C)C(c1cccc(Cl)c1)c1csc(C(O)c2cncnc2Cl)c1.C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(c3cccc(Cl)c3)N(C)C)cs2)C[C@@H]1CO.Clc1ncncc1I.O=[Mn]=O.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane?

The InChIKey is WKTRWAXOSTUGOB-OYTKFFOLSA-N. The full InChI is InChI=1S/C25H29ClN4O2S.C21H19Cl2N3O3S.C18H17Cl2N3OS.C18H15Cl2N3OS.C17H18ClNO3S.C8H17N.C4H2ClIN2.C4H9.CH4.Li.Mn.2O/c1-15-7-20(9-17(15)12-31)29-25-21(11-27-14-28-25)24(32)22-10-18(13-33-22)23(30(2)3)16-5-4-6-19(26)8-16;1-21(2,3)29-20(28)26-17(12-5-4-6-14(22)7-12)13-8-16(30-10-13)18(27)15-9-24-11-25-19(15)23;2*1-23(2)16(11-4-3-5-13(19)6-11)12-7-15(25-9-12)17(24)14-8-21-10-22-18(14)20;1-17(2,3)22-16(21)19-15(11-5-4-6-13(18)7-11)12-8-14(9-20)23-10-12;1-3-7-5-8(9)4-6(7)2;5-4-3(6)1-7-2-8-4;1-3-4-2;;;;;/h4-6,8,10-11,13-15,17,20,23,31H,7,9,12H2,1-3H3,(H,27,28,29);4-11,17H,1-3H3,(H,26,28);3-10,16-17,24H,1-2H3;3-10,16H,1-2H3;4-10,15H,1-3H3,(H,19,21);6-8H,3-5,9H2,1-2H3;1-2H;1,3-4H2,2H3;1H4;;;;/q;;;;;;;-1;;+1;;;/t15-,17+,20-,23?;;;;;6-,7-,8-;;;;;;;/m0....0......./s1.

What are the key properties of lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane?

lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane has a molecular weight of 2622.62 g/mol, XLogP of 27.24, 29 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane is sourced from PubChem (CID 159508497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).