2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H17IN2O5S — CID 99122418

IUPAC2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1
InChIInChI=1S/C24H17IN2O5S/c25-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)33-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)24(31)32/h1-12,20H,13H2,(H,26,29)(H,31,32)/t20-/m0/s1
InChIKeyDGVLKFQGOOFGHS-FQEVSTJZSA-N
MW572.38 g/mol
LogP4.67
Rot. Bonds6

About 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 99122418) has the molecular formula C24H17IN2O5S and a molecular weight of 572.38 g/mol. Its IUPAC name is 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID99122418
Molecular FormulaC24H17IN2O5S
Molecular Weight572.38 g/mol
Exact Mass571.99
IUPAC Name2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1
InChIInChI=1S/C24H17IN2O5S/c25-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)33-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)24(31)32/h1-12,20H,13H2,(H,26,29)(H,31,32)/t20-/m0/s1
InChIKeyDGVLKFQGOOFGHS-FQEVSTJZSA-N
XLogP4.67
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.38
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 99122418) is 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1.
What is the InChIKey of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is DGVLKFQGOOFGHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17IN2O5S/c25-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)33-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)24(31)32/h1-12,20H,13H2,(H,26,29)(H,31,32)/t20-/m0/s1.
What are the key properties of 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 572.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 99122418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).