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

C20H19NO6S2 — CID 3144291

IUPAC2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C
InChIInChI=1S/C20H19NO6S2/c1-4-27-20(26)16-10(2)11(3)28-18(16)21-15(22)9-14(17(21)23)29-13-8-6-5-7-12(13)19(24)25/h5-8,14H,4,9H2,1-3H3,(H,24,25)
InChIKeyFGRRWKJKTCQMOG-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.66
Rot. Bonds6

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

2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 3144291) has the molecular formula C20H19NO6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID3144291
Molecular FormulaC20H19NO6S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Name2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C
InChIInChI=1S/C20H19NO6S2/c1-4-27-20(26)16-10(2)11(3)28-18(16)21-15(22)9-14(17(21)23)29-13-8-6-5-7-12(13)19(24)25/h5-8,14H,4,9H2,1-3H3,(H,24,25)
InChIKeyFGRRWKJKTCQMOG-UHFFFAOYSA-N
XLogP3.66
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.66
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-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 3144291) is 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C.
What is the InChIKey of 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is FGRRWKJKTCQMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S2/c1-4-27-20(26)16-10(2)11(3)28-18(16)21-15(22)9-14(17(21)23)29-13-8-6-5-7-12(13)19(24)25/h5-8,14H,4,9H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 433.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 3144291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).