3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid

C31H34N2O6S — CID 66652412

IUPAC3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C31H34N2O6S/c1-21-7-9-23(10-8-21)30(35)33(20-28(34)32-15-17-38-18-16-32)26-19-27(40-29(26)31(36)37)22-11-13-25(14-12-22)39-24-5-3-2-4-6-24/h2-6,11-14,19,21,23H,7-10,15-18,20H2,1H3,(H,36,37)
InChIKeyPZDASZCNJLOKIP-UHFFFAOYSA-N
MW562.69 g/mol
LogP5.92
Rot. Bonds8

About 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 66652412) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
PubChem CID66652412
Molecular FormulaC31H34N2O6S
Molecular Weight562.69 g/mol
Exact Mass562.21
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C31H34N2O6S/c1-21-7-9-23(10-8-21)30(35)33(20-28(34)32-15-17-38-18-16-32)26-19-27(40-29(26)31(36)37)22-11-13-25(14-12-22)39-24-5-3-2-4-6-24/h2-6,11-14,19,21,23H,7-10,15-18,20H2,1H3,(H,36,37)
InChIKeyPZDASZCNJLOKIP-UHFFFAOYSA-N
XLogP5.92
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid (CID 66652412) is 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is PZDASZCNJLOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-21-7-9-23(10-8-21)30(35)33(20-28(34)32-15-17-38-18-16-32)26-19-27(40-29(26)31(36)37)22-11-13-25(14-12-22)39-24-5-3-2-4-6-24/h2-6,11-14,19,21,23H,7-10,15-18,20H2,1H3,(H,36,37).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 562.69 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 66652412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).