[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C19H23NO3S — CID 8508544

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C19H23NO3S/c1-13-7-9-15(10-8-13)20(2)18(21)12-23-19(22)17-11-14-5-3-4-6-16(14)24-17/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeySNFVLIGBJBHCDR-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.10
Rot. Bonds4

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8508544) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8508544
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C19H23NO3S/c1-13-7-9-15(10-8-13)20(2)18(21)12-23-19(22)17-11-14-5-3-4-6-16(14)24-17/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeySNFVLIGBJBHCDR-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8508544) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is CC1CCC(N(C)C(=O)COC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is SNFVLIGBJBHCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-13-7-9-15(10-8-13)20(2)18(21)12-23-19(22)17-11-14-5-3-4-6-16(14)24-17/h3-6,11,13,15H,7-10,12H2,1-2H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).