N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide

C32H32Cl2N4O4S2 — CID 57111644

About N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide

N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide (PubChem CID 57111644) has the molecular formula C32H32Cl2N4O4S2 and a molecular weight of 671.67 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide
• PubChem CID: 57111644
• Molecular Formula: C32H32Cl2N4O4S2
• Molecular Weight: 671.67 g/mol
• Exact Mass: 670.12
• IUPAC Name: N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)CN4CCCC4C(=O)NCc4ccc(C(N)=S)cc4)c3Cl)c2n1
• InChI: InChI=1S/C32H32Cl2N4O4S2/c1-19-15-20(2)37-30-23(19)5-3-7-27(30)42-17-24-25(33)12-13-28(29(24)34)44(40,41)18-38-14-4-6-26(38)32(39)36-16-21-8-10-22(11-9-21)31(35)43/h3,5,7-13,15,26H,4,6,14,16-18H2,1-2H3,(H2,35,43)(H,36,39)
• InChIKey: QPXAZPXROKIEEU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide (CID 57111644) is N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)CN4CCCC4C(=O)NCc4ccc(C(N)=S)cc4)c3Cl)c2n1.

What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide?

The InChIKey is QPXAZPXROKIEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4S2/c1-19-15-20(2)37-30-23(19)5-3-7-27(30)42-17-24-25(33)12-13-28(29(24)34)44(40,41)18-38-14-4-6-26(38)32(39)36-16-21-8-10-22(11-9-21)31(35)43/h3,5,7-13,15,26H,4,6,14,16-18H2,1-2H3,(H2,35,43)(H,36,39).

What are the key properties of N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide?

N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 671.67 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57111644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).