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

C32H36N2O6S — CID 66652397

IUPACmethyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Oc3ccccc3)cc2)cc1N(CC(=O)N1CCOCC1)C(=O)C1CCC(C)CC1
InChIInChI=1S/C32H36N2O6S/c1-22-8-10-24(11-9-22)31(36)34(21-29(35)33-16-18-39-19-17-33)27-20-28(41-30(27)32(37)38-2)23-12-14-26(15-13-23)40-25-6-4-3-5-7-25/h3-7,12-15,20,22,24H,8-11,16-19,21H2,1-2H3
InChIKeyBJSCRPAASXLQQA-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.01
Rot. Bonds8

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

methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate (PubChem CID 66652397) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate
PubChem CID66652397
Molecular FormulaC32H36N2O6S
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Oc3ccccc3)cc2)cc1N(CC(=O)N1CCOCC1)C(=O)C1CCC(C)CC1
InChIInChI=1S/C32H36N2O6S/c1-22-8-10-24(11-9-22)31(36)34(21-29(35)33-16-18-39-19-17-33)27-20-28(41-30(27)32(37)38-2)23-12-14-26(15-13-23)40-25-6-4-3-5-7-25/h3-7,12-15,20,22,24H,8-11,16-19,21H2,1-2H3
InChIKeyBJSCRPAASXLQQA-UHFFFAOYSA-N
XLogP6.01
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412
methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
CID 66652068
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
CID 58664441
CID 58664441
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
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 58423022
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate (CID 66652397) is methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(Oc3ccccc3)cc2)cc1N(CC(=O)N1CCOCC1)C(=O)C1CCC(C)CC1.
What is the InChIKey of methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate?
The InChIKey is BJSCRPAASXLQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-22-8-10-24(11-9-22)31(36)34(21-29(35)33-16-18-39-19-17-33)27-20-28(41-30(27)32(37)38-2)23-12-14-26(15-13-23)40-25-6-4-3-5-7-25/h3-7,12-15,20,22,24H,8-11,16-19,21H2,1-2H3.
What are the key properties of methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate?
methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate has a molecular weight of 576.72 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 66652397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).