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

C91H92BrN7O23S4 — CID 165033837

About 3-(2-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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 165033837) has the molecular formula C91H92BrN7O23S4 and a molecular weight of 1859.93 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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: 165033837
• Molecular Formula: C91H92BrN7O23S4
• Molecular Weight: 1859.93 g/mol
• Exact Mass: 1857.43
• IUPAC Name: 3-(2-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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)c3ccccc3OC)c2C1.COC(=O)C1Cc2sc(NC(=O)CBr)c(C(=O)c3ccccc3OC)c2C1.COC(=O)C1Cc2sc(NC(=O)CN)c(C(=O)c3ccccc3OC)c2C1.COC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1OC)=NCC(=O)N3.COc1ccccc1C(=O)CC#N
• InChI: InChI=1S/C19H18BrNO5S.C19H20N2O5S.C19H18N2O4S.C17H17NO4S.C10H9NO2.C7H10O3/c2*1-25-13-6-4-3-5-11(13)17(23)16-12-7-10(19(24)26-2)8-14(12)27-18(16)21-15(22)9-20;1-24-13-6-4-3-5-11(13)17-16-12-7-10(19(23)25-2)8-14(12)26-18(16)21-15(22)9-20-17;1-21-12-6-4-3-5-10(12)15(19)14-11-7-9(17(20)22-2)8-13(11)23-16(14)18;1-13-10-5-3-2-4-8(10)9(12)6-7-11;1-10-7(9)5-2-3-6(8)4-5/h3-6,10H,7-9H2,1-2H3,(H,21,22);3-6,10H,7-9,20H2,1-2H3,(H,21,22);3-6,10H,7-9H2,1-2H3,(H,21,22);3-6,9H,7-8,18H2,1-2H3;2-5H,6H2,1H3;5H,2-4H2,1H3
• InChIKey: NBQTUBHYNUKEJH-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 438.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.93
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

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-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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 165033837) is 3-(2-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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)c3ccccc3OC)c2C1.COC(=O)C1Cc2sc(NC(=O)CBr)c(C(=O)c3ccccc3OC)c2C1.COC(=O)C1Cc2sc(NC(=O)CN)c(C(=O)c3ccccc3OC)c2C1.COC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1OC)=NCC(=O)N3.COc1ccccc1C(=O)CC#N.

What is the InChIKey of 3-(2-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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 NBQTUBHYNUKEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5S.C19H20N2O5S.C19H18N2O4S.C17H17NO4S.C10H9NO2.C7H10O3/c2*1-25-13-6-4-3-5-11(13)17(23)16-12-7-10(19(24)26-2)8-14(12)27-18(16)21-15(22)9-20;1-24-13-6-4-3-5-11(13)17-16-12-7-10(19(23)25-2)8-14(12)26-18(16)21-15(22)9-20-17;1-21-12-6-4-3-5-10(12)15(19)14-11-7-9(17(20)22-2)8-13(11)23-16(14)18;1-13-10-5-3-2-4-8(10)9(12)6-7-11;1-10-7(9)5-2-3-6(8)4-5/h3-6,10H,7-9H2,1-2H3,(H,21,22);3-6,10H,7-9,20H2,1-2H3,(H,21,22);3-6,10H,7-9H2,1-2H3,(H,21,22);3-6,9H,7-8,18H2,1-2H3;2-5H,6H2,1H3;5H,2-4H2,1H3.

What are the key properties of 3-(2-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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 1859.93 g/mol, XLogP of 12.19, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-3-oxopropanenitrile;methyl 2-[(2-aminoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-amino-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 2-[(2-bromoacetyl)amino]-3-(2-methoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 13-(2-methoxyphenyl)-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 165033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).