3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid

C25H21N3O8S — CID 88897947

IUPAC3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@](CN=C=O)(C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H21N3O8S/c1-14-8-19(21(31)27-11-15-4-2-7-18(30)9-15)37-20(14)22(32)28-25(24(35)36,12-26-13-29)17-6-3-5-16(10-17)23(33)34/h2-10,30H,11-12H2,1H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyWUUHYRZLVYARPL-VWLOTQADSA-N
MW523.52 g/mol
LogP2.44
Rot. Bonds10

About 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid

3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid (PubChem CID 88897947) has the molecular formula C25H21N3O8S and a molecular weight of 523.52 g/mol. Its IUPAC name is 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid
PubChem CID88897947
Molecular FormulaC25H21N3O8S
Molecular Weight523.52 g/mol
Exact Mass523.10
IUPAC Name3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@](CN=C=O)(C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H21N3O8S/c1-14-8-19(21(31)27-11-15-4-2-7-18(30)9-15)37-20(14)22(32)28-25(24(35)36,12-26-13-29)17-6-3-5-16(10-17)23(33)34/h2-10,30H,11-12H2,1H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyWUUHYRZLVYARPL-VWLOTQADSA-N
XLogP2.44
TPSA182.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate
CID 158191953
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
N-[(3-hydroxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 47292096
N-[(3-hydroxyphenyl)methyl]-2,6-dimethylbenzamide
CID 103769243
N-[(3-hydroxyphenyl)methyl]-2-methyl-2-phenylpropanamide
CID 61018708
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylthiophene-2-carboxamide
CID 79929368
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid?
The IUPAC name of 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid (CID 88897947) is 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid.
What is the SMILES notation for 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid?
The canonical SMILES for 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid is Cc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@](CN=C=O)(C(=O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid?
The InChIKey is WUUHYRZLVYARPL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21N3O8S/c1-14-8-19(21(31)27-11-15-4-2-7-18(30)9-15)37-20(14)22(32)28-25(24(35)36,12-26-13-29)17-6-3-5-16(10-17)23(33)34/h2-10,30H,11-12H2,1H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/t25-/m0/s1.
What are the key properties of 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid?
3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid has a molecular weight of 523.52 g/mol, XLogP of 2.44, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-carboxy-1-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-2-isocyanatoethyl]benzoic acid is sourced from PubChem (CID 88897947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).