methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate

C25H31NO3S2 — CID 59752302

IUPACmethyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCSCC1
InChIInChI=1S/C25H31NO3S2/c1-17-8-10-19(11-9-17)24(27)26(20-12-14-30-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(28)29-2/h3-7,16-17,19-20H,8-15H2,1-2H3
InChIKeyOJEADYIKWJJKFY-UHFFFAOYSA-N
MW457.66 g/mol
LogP6.26
Rot. Bonds5

About methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 59752302) has the molecular formula C25H31NO3S2 and a molecular weight of 457.66 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID59752302
Molecular FormulaC25H31NO3S2
Molecular Weight457.66 g/mol
Exact Mass457.17
IUPAC Namemethyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCSCC1
InChIInChI=1S/C25H31NO3S2/c1-17-8-10-19(11-9-17)24(27)26(20-12-14-30-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(28)29-2/h3-7,16-17,19-20H,8-15H2,1-2H3
InChIKeyOJEADYIKWJJKFY-UHFFFAOYSA-N
XLogP6.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate (CID 59752302) is methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCSCC1.
What is the InChIKey of methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is OJEADYIKWJJKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S2/c1-17-8-10-19(11-9-17)24(27)26(20-12-14-30-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(28)29-2/h3-7,16-17,19-20H,8-15H2,1-2H3.
What are the key properties of methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 59752302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).