5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid

C31H35N3O4S — CID 71124985

IUPAC5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3=CCC(c4cn5ccccc5n4)C=C3)sc2C(=O)O)C2CCOCC2)CC1
InChIInChI=1S/C31H35N3O4S/c1-20-5-7-23(8-6-20)30(35)34(24-13-16-38-17-14-24)26-18-27(39-29(26)31(36)37)22-11-9-21(10-12-22)25-19-33-15-3-2-4-28(33)32-25/h2-4,9,11-12,15,18-21,23-24H,5-8,10,13-14,16-17H2,1H3,(H,36,37)
InChIKeyBBBNQBZJHSLFCW-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.56
Rot. Bonds6

About 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid

5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 71124985) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID71124985
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3=CCC(c4cn5ccccc5n4)C=C3)sc2C(=O)O)C2CCOCC2)CC1
InChIInChI=1S/C31H35N3O4S/c1-20-5-7-23(8-6-20)30(35)34(24-13-16-38-17-14-24)26-18-27(39-29(26)31(36)37)22-11-9-21(10-12-22)25-19-33-15-3-2-4-28(33)32-25/h2-4,9,11-12,15,18-21,23-24H,5-8,10,13-14,16-17H2,1H3,(H,36,37)
InChIKeyBBBNQBZJHSLFCW-UHFFFAOYSA-N
XLogP6.56
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

methyl 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71124627
CID 59752348
CID 59752348
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 72544006
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 72547095
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
CID 59752311
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 70803298

Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid (CID 71124985) is 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C3=CCC(c4cn5ccccc5n4)C=C3)sc2C(=O)O)C2CCOCC2)CC1.
What is the InChIKey of 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is BBBNQBZJHSLFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-20-5-7-23(8-6-20)30(35)34(24-13-16-38-17-14-24)26-18-27(39-29(26)31(36)37)22-11-9-21(10-12-22)25-19-33-15-3-2-4-28(33)32-25/h2-4,9,11-12,15,18-21,23-24H,5-8,10,13-14,16-17H2,1H3,(H,36,37).
What are the key properties of 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 545.71 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71124985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).