4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

C25H27ClFN5O4S2 — CID 69215823

IUPAC4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESCC(=CS(=O)(=O)N(Cc1nccn1C)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C25H27ClFN5O4S2/c1-16(21-7-8-22(26)37-21)15-38(35,36)32(14-23-28-10-12-30(23)4)20-9-11-31(25(20)34)19-6-5-17(13-18(19)27)24(33)29(2)3/h5-8,10,12-13,15,20H,9,11,14H2,1-4H3/t20-/m0/s1
InChIKeyRUZPEOZKOWVNLW-FQEVSTJZSA-N
MW580.11 g/mol
LogP3.97
Rot. Bonds8

About 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 69215823) has the molecular formula C25H27ClFN5O4S2 and a molecular weight of 580.11 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID69215823
Molecular FormulaC25H27ClFN5O4S2
Molecular Weight580.11 g/mol
Exact Mass579.12
IUPAC Name4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESCC(=CS(=O)(=O)N(Cc1nccn1C)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C25H27ClFN5O4S2/c1-16(21-7-8-22(26)37-21)15-38(35,36)32(14-23-28-10-12-30(23)4)20-9-11-31(25(20)34)19-6-5-17(13-18(19)27)24(33)29(2)3/h5-8,10,12-13,15,20H,9,11,14H2,1-4H3/t20-/m0/s1
InChIKeyRUZPEOZKOWVNLW-FQEVSTJZSA-N
XLogP3.97
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.11
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (CID 69215823) is 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is CC(=CS(=O)(=O)N(Cc1nccn1C)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is RUZPEOZKOWVNLW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27ClFN5O4S2/c1-16(21-7-8-22(26)37-21)15-38(35,36)32(14-23-28-10-12-30(23)4)20-9-11-31(25(20)34)19-6-5-17(13-18(19)27)24(33)29(2)3/h5-8,10,12-13,15,20H,9,11,14H2,1-4H3/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 580.11 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 69215823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).