N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide

C34H28Cl2N4O4S — CID 22113295

About N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide

N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide (PubChem CID 22113295) has the molecular formula C34H28Cl2N4O4S and a molecular weight of 659.60 g/mol. Its IUPAC name is N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 22113295
• Molecular Formula: C34H28Cl2N4O4S
• Molecular Weight: 659.60 g/mol
• Exact Mass: 658.12
• IUPAC Name: N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5cccs5)cc4)c3Cl)c2n1
• InChI: InChI=1S/C34H28Cl2N4O4S/c1-21-8-12-23-5-3-6-28(33(23)38-21)44-20-25-26(35)15-16-27(32(25)36)40(2)31(42)19-37-30(41)17-11-22-9-13-24(14-10-22)39-34(43)29-7-4-18-45-29/h3-18H,19-20H2,1-2H3,(H,37,41)(H,39,43)/b17-11+
• InChIKey: QQYJRLRPIGJSPQ-GZTJUZNOSA-N
• XLogP: 7.54
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.60
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide (CID 22113295) is N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5cccs5)cc4)c3Cl)c2n1.

What is the InChIKey of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide?

The InChIKey is QQYJRLRPIGJSPQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C34H28Cl2N4O4S/c1-21-8-12-23-5-3-6-28(33(23)38-21)44-20-25-26(35)15-16-27(32(25)36)40(2)31(42)19-37-30(41)17-11-22-9-13-24(14-10-22)39-34(43)29-7-4-18-45-29/h3-18H,19-20H2,1-2H3,(H,37,41)(H,39,43)/b17-11+.

What are the key properties of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide?

N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide has a molecular weight of 659.60 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 22113295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).