5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C29H24N4O3S2 — CID 70978268

IUPAC5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-c3ccsc3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H24N4O3S2/c1-17-11-23(32-26(12-17)33-25-14-18(6-9-30-25)21-7-10-37-16-21)24-15-31-28(38-24)29(36)8-2-3-19-13-20(27(34)35)4-5-22(19)29/h4-7,9-16,36H,2-3,8H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyIQMBHECVSOAQBU-UHFFFAOYSA-N
MW540.67 g/mol
LogP6.65
Rot. Bonds6

About 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978268) has the molecular formula C29H24N4O3S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70978268
Molecular FormulaC29H24N4O3S2
Molecular Weight540.67 g/mol
Exact Mass540.13
IUPAC Name5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-c3ccsc3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H24N4O3S2/c1-17-11-23(32-26(12-17)33-25-14-18(6-9-30-25)21-7-10-37-16-21)24-15-31-28(38-24)29(36)8-2-3-19-13-20(27(34)35)4-5-22(19)29/h4-7,9-16,36H,2-3,8H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyIQMBHECVSOAQBU-UHFFFAOYSA-N
XLogP6.65
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978268) is 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(-c3ccsc3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is IQMBHECVSOAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S2/c1-17-11-23(32-26(12-17)33-25-14-18(6-9-30-25)21-7-10-37-16-21)24-15-31-28(38-24)29(36)8-2-3-19-13-20(27(34)35)4-5-22(19)29/h4-7,9-16,36H,2-3,8H2,1H3,(H,34,35)(H,30,32,33).
What are the key properties of 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 540.67 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70978268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).