methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate

C24H25NO2S — CID 67991028

IUPACmethyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1-c1ccncc1C1CCC(C)CC1
InChIInChI=1S/C24H25NO2S/c1-16-8-10-17(11-9-16)21-15-25-13-12-19(21)20-14-22(18-6-4-3-5-7-18)28-23(20)24(26)27-2/h3-7,12-17H,8-11H2,1-2H3
InChIKeyKCPWVSRCZRSRFP-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.56
Rot. Bonds4

About methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate

methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate (PubChem CID 67991028) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate
PubChem CID67991028
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Namemethyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1-c1ccncc1C1CCC(C)CC1
InChIInChI=1S/C24H25NO2S/c1-16-8-10-17(11-9-16)21-15-25-13-12-19(21)20-14-22(18-6-4-3-5-7-18)28-23(20)24(26)27-2/h3-7,12-17H,8-11H2,1-2H3
InChIKeyKCPWVSRCZRSRFP-UHFFFAOYSA-N
XLogP6.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
1-[3-[5-(4-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-4-yl]-5-phenylthiophen-2-yl]ethanone
CID 70351440
methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
CID 67991053
3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 67991038
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 88593507
3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 154437836
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 58423022
sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
CID 165455794
2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid
CID 58390695

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate (CID 67991028) is methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1-c1ccncc1C1CCC(C)CC1.
What is the InChIKey of methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate?
The InChIKey is KCPWVSRCZRSRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-16-8-10-17(11-9-16)21-15-25-13-12-19(21)20-14-22(18-6-4-3-5-7-18)28-23(20)24(26)27-2/h3-7,12-17H,8-11H2,1-2H3.
What are the key properties of methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate?
methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-methylcyclohexyl)-4-pyridinyl]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 67991028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).