3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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

C86H77Br6N7O18S4 — CID 165047363

About 3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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 165047363) has the molecular formula C86H77Br6N7O18S4 and a molecular weight of 2104.28 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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: 165047363
• Molecular Formula: C86H77Br6N7O18S4
• Molecular Weight: 2104.28 g/mol
• Exact Mass: 2096.93
• IUPAC Name: 3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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)c3ccccc3Br)c2C1.COC(=O)C1Cc2sc(NC(=O)CBr)c(C(=O)c3ccccc3Br)c2C1.COC(=O)C1Cc2sc(NC(=O)CN)c(C(=O)c3ccccc3Br)c2C1.COC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Br)=NCC(=O)N3.N#CCC(=O)c1ccccc1Br
• InChI: InChI=1S/C18H15Br2NO4S.C18H17BrN2O4S.C18H15BrN2O3S.C16H14BrNO3S.C9H6BrNO.C7H10O3/c1-25-18(24)9-6-11-13(7-9)26-17(21-14(22)8-19)15(11)16(23)10-4-2-3-5-12(10)20;1-25-18(24)9-6-11-13(7-9)26-17(21-14(22)8-20)15(11)16(23)10-4-2-3-5-12(10)19;1-24-18(23)9-6-11-13(7-9)25-17-15(11)16(20-8-14(22)21-17)10-4-2-3-5-12(10)19;1-21-16(20)8-6-10-12(7-8)22-15(18)13(10)14(19)9-4-2-3-5-11(9)17;10-8-4-2-1-3-7(8)9(12)5-6-11;1-10-7(9)5-2-3-6(8)4-5/h2-5,9H,6-8H2,1H3,(H,21,22);2-5,9H,6-8,20H2,1H3,(H,21,22);2-5,9H,6-8H2,1H3,(H,21,22);2-5,8H,6-7,18H2,1H3;1-4H,5H2;5H,2-4H2,1H3
• InChIKey: PCUBKITXLZPRHA-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 392.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.28
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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 165047363) is 3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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)c3ccccc3Br)c2C1.COC(=O)C1Cc2sc(NC(=O)CBr)c(C(=O)c3ccccc3Br)c2C1.COC(=O)C1Cc2sc(NC(=O)CN)c(C(=O)c3ccccc3Br)c2C1.COC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Br)=NCC(=O)N3.N#CCC(=O)c1ccccc1Br.

What is the InChIKey of 3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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 PCUBKITXLZPRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2NO4S.C18H17BrN2O4S.C18H15BrN2O3S.C16H14BrNO3S.C9H6BrNO.C7H10O3/c1-25-18(24)9-6-11-13(7-9)26-17(21-14(22)8-19)15(11)16(23)10-4-2-3-5-12(10)20;1-25-18(24)9-6-11-13(7-9)26-17(21-14(22)8-20)15(11)16(23)10-4-2-3-5-12(10)19;1-24-18(23)9-6-11-13(7-9)25-17-15(11)16(20-8-14(22)21-17)10-4-2-3-5-12(10)19;1-21-16(20)8-6-10-12(7-8)22-15(18)13(10)14(19)9-4-2-3-5-11(9)17;10-8-4-2-1-3-7(8)9(12)5-6-11;1-10-7(9)5-2-3-6(8)4-5/h2-5,9H,6-8H2,1H3,(H,21,22);2-5,9H,6-8,20H2,1H3,(H,21,22);2-5,9H,6-8H2,1H3,(H,21,22);2-5,8H,6-7,18H2,1H3;1-4H,5H2;5H,2-4H2,1H3.

What are the key properties of 3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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 2104.28 g/mol, XLogP of 15.96, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromophenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-bromophenyl)-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 165047363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).