2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid

C28H22N2O9S — CID 23101843

IUPAC2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4cc(C(=O)O)ccc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H22N2O9S/c1-2-39-28(38)15-3-8-18(9-4-15)30-23(31)14-22(25(30)33)40-19-10-6-17(7-11-19)29-24(32)21-13-16(26(34)35)5-12-20(21)27(36)37/h3-13,22H,2,14H2,1H3,(H,29,32)(H,34,35)(H,36,37)
InChIKeyVAUSKJMJYZSLTM-UHFFFAOYSA-N
MW562.56 g/mol
LogP3.94
Rot. Bonds9

About 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid

2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid (PubChem CID 23101843) has the molecular formula C28H22N2O9S and a molecular weight of 562.56 g/mol. Its IUPAC name is 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid.

Molecular Properties

Compound Name2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid
PubChem CID23101843
Molecular FormulaC28H22N2O9S
Molecular Weight562.56 g/mol
Exact Mass562.10
IUPAC Name2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4cc(C(=O)O)ccc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H22N2O9S/c1-2-39-28(38)15-3-8-18(9-4-15)30-23(31)14-22(25(30)33)40-19-10-6-17(7-11-19)29-24(32)21-13-16(26(34)35)5-12-20(21)27(36)37/h3-13,22H,2,14H2,1H3,(H,29,32)(H,34,35)(H,36,37)
InChIKeyVAUSKJMJYZSLTM-UHFFFAOYSA-N
XLogP3.94
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid?
The IUPAC name of 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid (CID 23101843) is 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid.
What is the SMILES notation for 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid?
The canonical SMILES for 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid is CCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4cc(C(=O)O)ccc4C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid?
The InChIKey is VAUSKJMJYZSLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O9S/c1-2-39-28(38)15-3-8-18(9-4-15)30-23(31)14-22(25(30)33)40-19-10-6-17(7-11-19)29-24(32)21-13-16(26(34)35)5-12-20(21)27(36)37/h3-13,22H,2,14H2,1H3,(H,29,32)(H,34,35)(H,36,37).
What are the key properties of 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid?
2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid has a molecular weight of 562.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid is sourced from PubChem (CID 23101843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).