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

C25H26ClFN6O4S2 — CID 69219592

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

4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 69219592) has the molecular formula C25H26ClFN6O4S2 and a molecular weight of 593.11 g/mol. Its IUPAC name is 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
• PubChem CID: 69219592
• Molecular Formula: C25H26ClFN6O4S2
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.11
• IUPAC Name: 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
• SMILES: CC(=CS(=O)(=O)N(Cc1nccnc1N)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H26ClFN6O4S2/c1-15(21-6-7-22(26)38-21)14-39(36,37)33(13-18-23(28)30-10-9-29-18)20-8-11-32(25(20)35)19-5-4-16(12-17(19)27)24(34)31(2)3/h4-7,9-10,12,14,20H,8,11,13H2,1-3H3,(H2,28,30)/t20-/m0/s1
• InChIKey: IBXJKXYJJVUSJS-FQEVSTJZSA-N
• XLogP: 3.61
• TPSA: 129.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (CID 69219592) is 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is CC(=CS(=O)(=O)N(Cc1nccnc1N)[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1.

What is the InChIKey of 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?

The InChIKey is IBXJKXYJJVUSJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26ClFN6O4S2/c1-15(21-6-7-22(26)38-21)14-39(36,37)33(13-18-23(28)30-10-9-29-18)20-8-11-32(25(20)35)19-5-4-16(12-17(19)27)24(34)31(2)3/h4-7,9-10,12,14,20H,8,11,13H2,1-3H3,(H2,28,30)/t20-/m0/s1.

What are the key properties of 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?

4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 593.11 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 69219592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).