acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride

C62H91Cl4N8O11PS3 — CID 169426168

About acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride

acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride (PubChem CID 169426168) has the molecular formula C62H91Cl4N8O11PS3 and a molecular weight of 1393.44 g/mol. Its IUPAC name is acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride.

Molecular Properties

• Compound Name: acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride
• PubChem CID: 169426168
• Molecular Formula: C62H91Cl4N8O11PS3
• Molecular Weight: 1393.44 g/mol
• Exact Mass: 1390.45
• IUPAC Name: acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride
• SMILES: C.C.CC(=O)O.CC1(C)CCCC1=O.CC1(C)CCc2sc3nc[nH]c(=O)c3c21.CC1(C)CCc2sc3ncnc(Cl)c3c21.CCOC(=O)c1c(N)sc2c1C(C)(C)CC2.N.O=P(Cl)(Cl)Cl.[C-]#[N+]/C(C(=O)OCC)=C1/CCCC1(C)C.[C-]#[N+]CC(=O)OCC
• InChI: InChI=1S/C12H17NO2S.C12H17NO2.C11H11ClN2S.C11H12N2OS.C7H12O.C5H7NO2.C2H4O2.2CH4.Cl3OP.H3N/c1-4-15-11(14)8-9-7(16-10(8)13)5-6-12(9,2)3;1-5-15-11(14)10(13-4)9-7-6-8-12(9,2)3;1-11(2)4-3-6-8(11)7-9(12)13-5-14-10(7)15-6;1-11(2)4-3-6-8(11)7-9(14)12-5-13-10(7)15-6;1-7(2)5-3-4-6(7)8;1-3-8-5(7)4-6-2;1-2(3)4;;;1-5(2,3)4;/h4-6,13H2,1-3H3;5-8H2,1-3H3;5H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,12,13,14);3-5H2,1-2H3;3-4H2,1H3;1H3,(H,3,4);2*1H4;;1H3/b;10-9-
• InChIKey: MUNFRAKLRMQLIZ-IBONUUBJSA-N
• XLogP: 18.01
• TPSA: 291.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.44
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride?

The IUPAC name of acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride (CID 169426168) is acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride.

What is the SMILES notation for acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride?

The canonical SMILES for acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride is C.C.CC(=O)O.CC1(C)CCCC1=O.CC1(C)CCc2sc3nc[nH]c(=O)c3c21.CC1(C)CCc2sc3ncnc(Cl)c3c21.CCOC(=O)c1c(N)sc2c1C(C)(C)CC2.N.O=P(Cl)(Cl)Cl.[C-]#[N+]/C(C(=O)OCC)=C1/CCCC1(C)C.[C-]#[N+]CC(=O)OCC.

What is the InChIKey of acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride?

The InChIKey is MUNFRAKLRMQLIZ-IBONUUBJSA-N. The full InChI is InChI=1S/C12H17NO2S.C12H17NO2.C11H11ClN2S.C11H12N2OS.C7H12O.C5H7NO2.C2H4O2.2CH4.Cl3OP.H3N/c1-4-15-11(14)8-9-7(16-10(8)13)5-6-12(9,2)3;1-5-15-11(14)10(13-4)9-7-6-8-12(9,2)3;1-11(2)4-3-6-8(11)7-9(12)13-5-14-10(7)15-6;1-11(2)4-3-6-8(11)7-9(14)12-5-13-10(7)15-6;1-7(2)5-3-4-6(7)8;1-3-8-5(7)4-6-2;1-2(3)4;;;1-5(2,3)4;/h4-6,13H2,1-3H3;5-8H2,1-3H3;5H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,12,13,14);3-5H2,1-2H3;3-4H2,1H3;1H3,(H,3,4);2*1H4;;1H3/b;10-9-;;;;;;;;;.

What are the key properties of acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride?

acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride has a molecular weight of 1393.44 g/mol, XLogP of 18.01, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride is sourced from PubChem (CID 169426168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).