3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate

C88H72BrF10N9O16S4 — CID 165039887

About 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate

3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate (PubChem CID 165039887) has the molecular formula C88H72BrF10N9O16S4 and a molecular weight of 1909.74 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate
• PubChem CID: 165039887
• Molecular Formula: C88H72BrF10N9O16S4
• Molecular Weight: 1909.74 g/mol
• Exact Mass: 1907.30
• IUPAC Name: 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate
• SMILES: COC(=O)C1CCC(=O)C1.COC(=O)C1Cc2sc(N)c(C(=O)c3cc(F)cc(F)c3)c2C1.COC(=O)C1Cc2sc(NC(=O)CBr)c(C(=O)c3cc(F)cc(F)c3)c2C1.COC(=O)C1Cc2sc3c(c2C1)C(c1cc(F)cc(F)c1)=NCC(=O)N3.COC(=O)C1Cc2sc3c(c2C1)C(c1cc(F)cc(F)c1)=NCc1nnc(C)n1-3.N#CCC(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C20H16F2N4O2S.C18H14BrF2NO4S.C18H14F2N2O3S.C16H13F2NO3S.C9H5F2NO.C7H10O3/c1-9-24-25-16-8-23-18(10-3-12(21)7-13(22)4-10)17-14-5-11(20(27)28-2)6-15(14)29-19(17)26(9)16;1-26-18(25)9-4-12-13(5-9)27-17(22-14(23)7-19)15(12)16(24)8-2-10(20)6-11(21)3-8;1-25-18(24)9-4-12-13(5-9)26-17-15(12)16(21-7-14(23)22-17)8-2-10(19)6-11(20)3-8;1-22-16(21)8-4-11-12(5-8)23-15(19)13(11)14(20)7-2-9(17)6-10(18)3-7;10-7-3-6(4-8(11)5-7)9(13)1-2-12;1-10-7(9)5-2-3-6(8)4-5/h3-4,7,11H,5-6,8H2,1-2H3;2-3,6,9H,4-5,7H2,1H3,(H,22,23);2-3,6,9H,4-5,7H2,1H3,(H,22,23);2-3,6,8H,4-5,19H2,1H3;3-5H,1H2;5H,2-4H2,1H3
• InChIKey: NYKCDTAHSWOUCM-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 363.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.74
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate?

The IUPAC name of 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate (CID 165039887) is 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate.

What is the SMILES notation for 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate?

The canonical SMILES for 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate is COC(=O)C1CCC(=O)C1.COC(=O)C1Cc2sc(N)c(C(=O)c3cc(F)cc(F)c3)c2C1.COC(=O)C1Cc2sc(NC(=O)CBr)c(C(=O)c3cc(F)cc(F)c3)c2C1.COC(=O)C1Cc2sc3c(c2C1)C(c1cc(F)cc(F)c1)=NCC(=O)N3.COC(=O)C1Cc2sc3c(c2C1)C(c1cc(F)cc(F)c1)=NCc1nnc(C)n1-3.N#CCC(=O)c1cc(F)cc(F)c1.

What is the InChIKey of 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate?

The InChIKey is NYKCDTAHSWOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2S.C18H14BrF2NO4S.C18H14F2N2O3S.C16H13F2NO3S.C9H5F2NO.C7H10O3/c1-9-24-25-16-8-23-18(10-3-12(21)7-13(22)4-10)17-14-5-11(20(27)28-2)6-15(14)29-19(17)26(9)16;1-26-18(25)9-4-12-13(5-9)27-17(22-14(23)7-19)15(12)16(24)8-2-10(20)6-11(21)3-8;1-25-18(24)9-4-12-13(5-9)26-17-15(12)16(21-7-14(23)22-17)8-2-10(19)6-11(20)3-8;1-22-16(21)8-4-11-12(5-8)23-15(19)13(11)14(20)7-2-9(17)6-10(18)3-7;10-7-3-6(4-8(11)5-7)9(13)1-2-12;1-10-7(9)5-2-3-6(8)4-5/h3-4,7,11H,5-6,8H2,1-2H3;2-3,6,9H,4-5,7H2,1H3,(H,22,23);2-3,6,9H,4-5,7H2,1H3,(H,22,23);2-3,6,8H,4-5,19H2,1H3;3-5H,1H2;5H,2-4H2,1H3.

What are the key properties of 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate?

3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate has a molecular weight of 1909.74 g/mol, XLogP of 14.65, 15 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-3-oxopropanenitrile;methyl 2-amino-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 9-(3,5-difluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate;methyl 13-(3,5-difluorophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate;methyl 3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 165039887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).