3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

C31H31N3O4S — CID 143623852

IUPAC3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESC#CC1CCC(C(=O)N(CCOCC)c2cc(-c3ccc(-c4cn5ccccc5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C31H31N3O4S/c1-3-21-8-10-24(11-9-21)30(35)34(17-18-38-4-2)26-19-27(39-29(26)31(36)37)23-14-12-22(13-15-23)25-20-33-16-6-5-7-28(33)32-25/h1,5-7,12-16,19-21,24H,4,8-11,17-18H2,2H3,(H,36,37)
InChIKeyVGHZTAZWJCOZFP-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.24
Rot. Bonds9

About 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 143623852) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID143623852
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESC#CC1CCC(C(=O)N(CCOCC)c2cc(-c3ccc(-c4cn5ccccc5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C31H31N3O4S/c1-3-21-8-10-24(11-9-21)30(35)34(17-18-38-4-2)26-19-27(39-29(26)31(36)37)23-14-12-22(13-15-23)25-20-33-16-6-5-7-28(33)32-25/h1,5-7,12-16,19-21,24H,4,8-11,17-18H2,2H3,(H,36,37)
InChIKeyVGHZTAZWJCOZFP-UHFFFAOYSA-N
XLogP6.24
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104
CID 58664441
CID 58664441
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 22496326
3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
CID 10480756
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 69009891
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
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid
CID 71057513
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)propanamide
CID 877528

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 143623852) is 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is C#CC1CCC(C(=O)N(CCOCC)c2cc(-c3ccc(-c4cn5ccccc5n4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is VGHZTAZWJCOZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-3-21-8-10-24(11-9-21)30(35)34(17-18-38-4-2)26-19-27(39-29(26)31(36)37)23-14-12-22(13-15-23)25-20-33-16-6-5-7-28(33)32-25/h1,5-7,12-16,19-21,24H,4,8-11,17-18H2,2H3,(H,36,37).
What are the key properties of 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 541.67 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethyl-(4-ethynylcyclohexanecarbonyl)amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 143623852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).