2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

C31H21N3O5S2 — CID 99130100

IUPAC2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESN#Cc1c(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)sc2c1CCc1ccccc1-2
InChIInChI=1S/C31H21N3O5S2/c32-16-24-21-14-9-17-5-1-2-6-20(17)27(21)41-30(24)34-26(35)15-25(29(34)37)40-19-12-10-18(11-13-19)33-28(36)22-7-3-4-8-23(22)31(38)39/h1-8,10-13,25H,9,14-15H2,(H,33,36)(H,38,39)/t25-/m0/s1
InChIKeyVGAQBAZGXVDATF-VWLOTQADSA-N
MW579.66 g/mol
LogP5.76
Rot. Bonds6

About 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 99130100) has the molecular formula C31H21N3O5S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID99130100
Molecular FormulaC31H21N3O5S2
Molecular Weight579.66 g/mol
Exact Mass579.09
IUPAC Name2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESN#Cc1c(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)sc2c1CCc1ccccc1-2
InChIInChI=1S/C31H21N3O5S2/c32-16-24-21-14-9-17-5-1-2-6-20(17)27(21)41-30(24)34-26(35)15-25(29(34)37)40-19-12-10-18(11-13-19)33-28(36)22-7-3-4-8-23(22)31(38)39/h1-8,10-13,25H,9,14-15H2,(H,33,36)(H,38,39)/t25-/m0/s1
InChIKeyVGAQBAZGXVDATF-VWLOTQADSA-N
XLogP5.76
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 99130100) is 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is N#Cc1c(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)sc2c1CCc1ccccc1-2.
What is the InChIKey of 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is VGAQBAZGXVDATF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H21N3O5S2/c32-16-24-21-14-9-17-5-1-2-6-20(17)27(21)41-30(24)34-26(35)15-25(29(34)37)40-19-12-10-18(11-13-19)33-28(36)22-7-3-4-8-23(22)31(38)39/h1-8,10-13,25H,9,14-15H2,(H,33,36)(H,38,39)/t25-/m0/s1.
What are the key properties of 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 579.66 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 99130100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).