2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C31H22N4O6S — CID 145055180

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCOc1ccc2oc(-c3ccc(-c4ccnc(-c5cc(C(=O)O)cc(-c6cc(C(=O)O)ccn6)n5)c4)s3)nc2c1
InChIInChI=1S/C31H22N4O6S/c1-2-11-40-20-3-4-26-25(16-20)35-29(41-26)28-6-5-27(42-28)17-7-9-32-21(12-17)23-14-19(31(38)39)15-24(34-23)22-13-18(30(36)37)8-10-33-22/h3-10,12-16H,2,11H2,1H3,(H,36,37)(H,38,39)
InChIKeyKOPSKYINGAXPQT-UHFFFAOYSA-N
MW578.61 g/mol
LogP6.93
Rot. Bonds9

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055180) has the molecular formula C31H22N4O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055180
Molecular FormulaC31H22N4O6S
Molecular Weight578.61 g/mol
Exact Mass578.13
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCOc1ccc2oc(-c3ccc(-c4ccnc(-c5cc(C(=O)O)cc(-c6cc(C(=O)O)ccn6)n5)c4)s3)nc2c1
InChIInChI=1S/C31H22N4O6S/c1-2-11-40-20-3-4-26-25(16-20)35-29(41-26)28-6-5-27(42-28)17-7-9-32-21(12-17)23-14-19(31(38)39)15-24(34-23)22-13-18(30(36)37)8-10-33-22/h3-10,12-16H,2,11H2,1H3,(H,36,37)(H,38,39)
InChIKeyKOPSKYINGAXPQT-UHFFFAOYSA-N
XLogP6.93
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Furo[3,2-b]pyridin-2-ylcyclohexa-2,4-dien-1-yl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 71124656
[4-[(5-Methyl-1,3,4-thiadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]pyridin-2-yl]methanone
CID 135302386
4-[(5-Methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole
CID 142408712
Ethyl 2-[2-[7-[4-(2,4-dioxo-5-phenylpentyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-1,3-oxazol-4-yl]acetate
CID 148172988
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-tetrahydropyran-4-yl-amino]thiophene-2-carboxylic acid
CID 24178394
3-[2-Ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945003
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-tetrahydrofuran-3-yl-amino]thiophene-2-carboxylic acid
CID 24945101
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(tetrahydropyran-4-ylmethyl)amino]thiophene-2-carboxylic acid
CID 24945103
3-[6-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]-2-thiophen-2-ylpropanoic acid
CID 10224884
5-(6-Furo[3,2-b]pyridin-2-yl-3-pyridinyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627962
5-(4-Furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 24944919
5-[[3-Cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
CID 57490695

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055180) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCOc1ccc2oc(-c3ccc(-c4ccnc(-c5cc(C(=O)O)cc(-c6cc(C(=O)O)ccn6)n5)c4)s3)nc2c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is KOPSKYINGAXPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O6S/c1-2-11-40-20-3-4-26-25(16-20)35-29(41-26)28-6-5-27(42-28)17-7-9-32-21(12-17)23-14-19(31(38)39)15-24(34-23)22-13-18(30(36)37)8-10-33-22/h3-10,12-16H,2,11H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 578.61 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-propoxy-1,3-benzoxazol-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).