2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C30H28N4O4S — CID 22336151

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H28N4O4S/c1-17(2)15-33-28(35)20-6-10-24(26(14-20)30(37)38)23-9-5-19(21-11-12-39-16-21)13-25(23)29(36)34-22-7-3-18(4-8-22)27(31)32/h3-14,16-17H,15H2,1-2H3,(H3,31,32)(H,33,35)(H,34,36)(H,37,38)
InChIKeyOCNKSJHQWUSIRB-UHFFFAOYSA-N
MW540.65 g/mol
LogP5.70
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336151) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336151
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H28N4O4S/c1-17(2)15-33-28(35)20-6-10-24(26(14-20)30(37)38)23-9-5-19(21-11-12-39-16-21)13-25(23)29(36)34-22-7-3-18(4-8-22)27(31)32/h3-14,16-17H,15H2,1-2H3,(H3,31,32)(H,33,35)(H,34,36)(H,37,38)
InChIKeyOCNKSJHQWUSIRB-UHFFFAOYSA-N
XLogP5.70
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336151) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is OCNKSJHQWUSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-17(2)15-33-28(35)20-6-10-24(26(14-20)30(37)38)23-9-5-19(21-11-12-39-16-21)13-25(23)29(36)34-22-7-3-18(4-8-22)27(31)32/h3-14,16-17H,15H2,1-2H3,(H3,31,32)(H,33,35)(H,34,36)(H,37,38).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 540.65 g/mol, XLogP of 5.70, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-thiophen-3-ylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).