2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C19H17NO6S2 — CID 2919103

IUPAC2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C
InChIInChI=1S/C19H17NO6S2/c1-9-10(2)27-17(15(9)19(25)26-3)20-14(21)8-13(16(20)22)28-12-7-5-4-6-11(12)18(23)24/h4-7,13H,8H2,1-3H3,(H,23,24)
InChIKeyZGRNSGLNFMNIKN-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.27
Rot. Bonds5

About 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2919103) has the molecular formula C19H17NO6S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2919103
Molecular FormulaC19H17NO6S2
Molecular Weight419.48 g/mol
Exact Mass419.05
IUPAC Name2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C
InChIInChI=1S/C19H17NO6S2/c1-9-10(2)27-17(15(9)19(25)26-3)20-14(21)8-13(16(20)22)28-12-7-5-4-6-11(12)18(23)24/h4-7,13H,8H2,1-3H3,(H,23,24)
InChIKeyZGRNSGLNFMNIKN-UHFFFAOYSA-N
XLogP3.27
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
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-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2919103) is 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is COC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C.
What is the InChIKey of 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is ZGRNSGLNFMNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S2/c1-9-10(2)27-17(15(9)19(25)26-3)20-14(21)8-13(16(20)22)28-12-7-5-4-6-11(12)18(23)24/h4-7,13H,8H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2919103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).