3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid

C31H28N4O6S — CID 44592790

IUPAC3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3C(=O)O)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H28N4O6S/c1-16(2)15-34-28(36)19-6-10-23(25(14-19)30(38)39)22-9-5-18(21-11-12-42-26(21)31(40)41)13-24(22)29(37)35-20-7-3-17(4-8-20)27(32)33/h3-14,16H,15H2,1-2H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyHDONSMHRHAXQRM-UHFFFAOYSA-N
MW584.65 g/mol
LogP5.40
Rot. Bonds10

About 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid

3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 44592790) has the molecular formula C31H28N4O6S and a molecular weight of 584.65 g/mol. Its IUPAC name is 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid
PubChem CID44592790
Molecular FormulaC31H28N4O6S
Molecular Weight584.65 g/mol
Exact Mass584.17
IUPAC Name3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3C(=O)O)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H28N4O6S/c1-16(2)15-34-28(36)19-6-10-23(25(14-19)30(38)39)22-9-5-18(21-11-12-42-26(21)31(40)41)13-24(22)29(37)35-20-7-3-17(4-8-20)27(32)33/h3-14,16H,15H2,1-2H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyHDONSMHRHAXQRM-UHFFFAOYSA-N
XLogP5.40
TPSA182.67 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Substituted biphenyl derivative, 21
CID 17809181
Substituted biphenyl derivative, 36an
CID 20631502
Substituted biphenyl derivative, 36aj
CID 22336127
Substituted biphenyl derivative, 36r
CID 22336129
Substituted biphenyl derivative, 36i
CID 22336133
Substituted biphenyl derivative, 36ag
CID 22336142
Substituted biphenyl derivative, 36q
CID 22336148
Substituted biphenyl derivative, 36z
CID 22336150
Substituted biphenyl derivative, 36aa
CID 22336151
Substituted biphenyl derivative, 36v
CID 22336153
Substituted biphenyl derivative, 36p
CID 22336158
Substituted biphenyl derivative, 36b
CID 22336163

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid (CID 44592790) is 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccsc3C(=O)O)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is HDONSMHRHAXQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6S/c1-16(2)15-34-28(36)19-6-10-23(25(14-19)30(38)39)22-9-5-18(21-11-12-42-26(21)31(40)41)13-24(22)29(37)35-20-7-3-17(4-8-20)27(32)33/h3-14,16H,15H2,1-2H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39)(H,40,41).
What are the key properties of 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid?
3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 584.65 g/mol, XLogP of 5.40, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-carboxy-4-(2-methylpropylcarbamoyl)phenyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 44592790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).