4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid

C21H19ClN2O6S — CID 99129111

IUPAC4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H19ClN2O6S/c1-30-16-7-4-13(10-15(16)22)24-19(26)11-17(21(24)29)31-14-5-2-12(3-6-14)23-18(25)8-9-20(27)28/h2-7,10,17H,8-9,11H2,1H3,(H,23,25)(H,27,28)/t17-/m0/s1
InChIKeyHZVKXNXAKWSDDD-KRWDZBQOSA-N
MW462.91 g/mol
LogP3.58
Rot. Bonds8

About 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 99129111) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID99129111
Molecular FormulaC21H19ClN2O6S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Name4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H19ClN2O6S/c1-30-16-7-4-13(10-15(16)22)24-19(26)11-17(21(24)29)31-14-5-2-12(3-6-14)23-18(25)8-9-20(27)28/h2-7,10,17H,8-9,11H2,1H3,(H,23,25)(H,27,28)/t17-/m0/s1
InChIKeyHZVKXNXAKWSDDD-KRWDZBQOSA-N
XLogP3.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129078
1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128950
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1243830
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
CID 99130000
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457
1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128949
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid (CID 99129111) is 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid is COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1Cl.
What is the InChIKey of 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is HZVKXNXAKWSDDD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-30-16-7-4-13(10-15(16)22)24-19(26)11-17(21(24)29)31-14-5-2-12(3-6-14)23-18(25)8-9-20(27)28/h2-7,10,17H,8-9,11H2,1H3,(H,23,25)(H,27,28)/t17-/m0/s1.
What are the key properties of 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 462.91 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 99129111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).