2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid

C24H22ClN3O7S3 — CID 87989176

IUPAC2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NC(C(=O)O)S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIInChI=1S/C24H22ClN3O7S3/c1-37(32,33)19-5-3-2-4-17(19)15-6-9-21(26-14-15)28-12-10-18(23(28)29)27-22(24(30)31)38(34,35)13-11-16-7-8-20(25)36-16/h2-9,11,13-14,18,22,27H,10,12H2,1H3,(H,30,31)/b13-11+/t18-,22?/m0/s1
InChIKeyDLMNSGIYGDZWOM-RCFRGQNZSA-N
MW596.11 g/mol
LogP3.06
Rot. Bonds9

About 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid

2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid (PubChem CID 87989176) has the molecular formula C24H22ClN3O7S3 and a molecular weight of 596.11 g/mol. Its IUPAC name is 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid
PubChem CID87989176
Molecular FormulaC24H22ClN3O7S3
Molecular Weight596.11 g/mol
Exact Mass595.03
IUPAC Name2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NC(C(=O)O)S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIInChI=1S/C24H22ClN3O7S3/c1-37(32,33)19-5-3-2-4-17(19)15-6-9-21(26-14-15)28-12-10-18(23(28)29)27-22(24(30)31)38(34,35)13-11-16-7-8-20(25)36-16/h2-9,11,13-14,18,22,27H,10,12H2,1H3,(H,30,31)/b13-11+/t18-,22?/m0/s1
InChIKeyDLMNSGIYGDZWOM-RCFRGQNZSA-N
XLogP3.06
TPSA150.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.11
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid (CID 87989176) is 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid is CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NC(C(=O)O)S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1.
What is the InChIKey of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
The InChIKey is DLMNSGIYGDZWOM-RCFRGQNZSA-N. The full InChI is InChI=1S/C24H22ClN3O7S3/c1-37(32,33)19-5-3-2-4-17(19)15-6-9-21(26-14-15)28-12-10-18(23(28)29)27-22(24(30)31)38(34,35)13-11-16-7-8-20(25)36-16/h2-9,11,13-14,18,22,27H,10,12H2,1H3,(H,30,31)/b13-11+/t18-,22?/m0/s1.
What are the key properties of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid?
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid has a molecular weight of 596.11 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 87989176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).