[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C23H26FNO3S — CID 7569152

IUPAC[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1cc2c(s1)CCC2
InChIInChI=1S/C23H26FNO3S/c24-18-11-9-16(10-12-18)14-25(19-6-2-1-3-7-19)22(26)15-28-23(27)21-13-17-5-4-8-20(17)29-21/h9-13,19H,1-8,14-15H2
InChIKeyMUADFXKYQFTRSH-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.89
Rot. Bonds6

About [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7569152) has the molecular formula C23H26FNO3S and a molecular weight of 415.53 g/mol. Its IUPAC name is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7569152
Molecular FormulaC23H26FNO3S
Molecular Weight415.53 g/mol
Exact Mass415.16
IUPAC Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1cc2c(s1)CCC2
InChIInChI=1S/C23H26FNO3S/c24-18-11-9-16(10-12-18)14-25(19-6-2-1-3-7-19)22(26)15-28-23(27)21-13-17-5-4-8-20(17)29-21/h9-13,19H,1-8,14-15H2
InChIKeyMUADFXKYQFTRSH-UHFFFAOYSA-N
XLogP4.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650012
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505602
N-[(4-fluorophenyl)methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112792541
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 7505892
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18193562
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7571527
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509446
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46606002
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291782
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615898
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531369

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7569152) is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1cc2c(s1)CCC2.
What is the InChIKey of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is MUADFXKYQFTRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3S/c24-18-11-9-16(10-12-18)14-25(19-6-2-1-3-7-19)22(26)15-28-23(27)21-13-17-5-4-8-20(17)29-21/h9-13,19H,1-8,14-15H2.
What are the key properties of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7569152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).