4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C28H25N3O7S — CID 4664178

IUPAC4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H25N3O7S/c1-2-36-21-10-6-19(7-11-21)30-28(29-15-17-3-12-22-23(13-17)38-16-37-22)39-24-14-25(32)31(26(24)33)20-8-4-18(5-9-20)27(34)35/h3-13,24H,2,14-16H2,1H3,(H,29,30)(H,34,35)
InChIKeyHJHTUVLNBHRHEL-UHFFFAOYSA-N
MW547.59 g/mol
LogP4.55
Rot. Bonds8

About 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 4664178) has the molecular formula C28H25N3O7S and a molecular weight of 547.59 g/mol. Its IUPAC name is 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID4664178
Molecular FormulaC28H25N3O7S
Molecular Weight547.59 g/mol
Exact Mass547.14
IUPAC Name4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H25N3O7S/c1-2-36-21-10-6-19(7-11-21)30-28(29-15-17-3-12-22-23(13-17)38-16-37-22)39-24-14-25(32)31(26(24)33)20-8-4-18(5-9-20)27(34)35/h3-13,24H,2,14-16H2,1H3,(H,29,30)(H,34,35)
InChIKeyHJHTUVLNBHRHEL-UHFFFAOYSA-N
XLogP4.55
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 4664178) is 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is CCOc1ccc(N/C(=N/Cc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is HJHTUVLNBHRHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7S/c1-2-36-21-10-6-19(7-11-21)30-28(29-15-17-3-12-22-23(13-17)38-16-37-22)39-24-14-25(32)31(26(24)33)20-8-4-18(5-9-20)27(34)35/h3-13,24H,2,14-16H2,1H3,(H,29,30)(H,34,35).
What are the key properties of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 547.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 4664178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).