3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

C29H38FNO4S — CID 91084720

IUPAC3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCCOC1C(C2CCC(C)CC2)C1N(CC1CCOCC1)c1cc(-c2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C29H38FNO4S/c1-3-35-27-25(21-6-4-18(2)5-7-21)26(27)31(17-19-12-14-34-15-13-19)23-16-24(36-28(23)29(32)33)20-8-10-22(30)11-9-20/h8-11,16,18-19,21,25-27H,3-7,12-15,17H2,1-2H3,(H,32,33)
InChIKeyQPVLVVRWQOOBRZ-UHFFFAOYSA-N
MW515.69 g/mol
LogP6.72
Rot. Bonds9

About 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 91084720) has the molecular formula C29H38FNO4S and a molecular weight of 515.69 g/mol. Its IUPAC name is 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
PubChem CID91084720
Molecular FormulaC29H38FNO4S
Molecular Weight515.69 g/mol
Exact Mass515.25
IUPAC Name3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCCOC1C(C2CCC(C)CC2)C1N(CC1CCOCC1)c1cc(-c2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C29H38FNO4S/c1-3-35-27-25(21-6-4-18(2)5-7-21)26(27)31(17-19-12-14-34-15-13-19)23-16-24(36-28(23)29(32)33)20-8-10-22(30)11-9-20/h8-11,16,18-19,21,25-27H,3-7,12-15,17H2,1-2H3,(H,32,33)
InChIKeyQPVLVVRWQOOBRZ-UHFFFAOYSA-N
XLogP6.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104
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
CID 58664441
CID 58664441
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
CID 59752331
3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
CID 10480756
methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate
CID 66652397
methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate
CID 143070345
5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593
5-bromo-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
CID 71228576
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 91084720) is 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is CCOC1C(C2CCC(C)CC2)C1N(CC1CCOCC1)c1cc(-c2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is QPVLVVRWQOOBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FNO4S/c1-3-35-27-25(21-6-4-18(2)5-7-21)26(27)31(17-19-12-14-34-15-13-19)23-16-24(36-28(23)29(32)33)20-8-10-22(30)11-9-20/h8-11,16,18-19,21,25-27H,3-7,12-15,17H2,1-2H3,(H,32,33).
What are the key properties of 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 515.69 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 91084720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).