(2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H21NOS — CID 51616605

IUPAC(2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC1CCC(NC(=O)[C@@H]2Cc3ccccc3S2)CC1
InChIInChI=1S/C16H21NOS/c1-11-6-8-13(9-7-11)17-16(18)15-10-12-4-2-3-5-14(12)19-15/h2-5,11,13,15H,6-10H2,1H3,(H,17,18)/t11?,13?,15-/m0/s1
InChIKeyTVLGUKCBOQHLHM-HGMXIMQMSA-N
MW275.42 g/mol
LogP3.40
Rot. Bonds2

About (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

(2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 51616605) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID51616605
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC1CCC(NC(=O)[C@@H]2Cc3ccccc3S2)CC1
InChIInChI=1S/C16H21NOS/c1-11-6-8-13(9-7-11)17-16(18)15-10-12-4-2-3-5-14(12)19-15/h2-5,11,13,15H,6-10H2,1H3,(H,17,18)/t11?,13?,15-/m0/s1
InChIKeyTVLGUKCBOQHLHM-HGMXIMQMSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 51616605) is (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is CC1CCC(NC(=O)[C@@H]2Cc3ccccc3S2)CC1.
What is the InChIKey of (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is TVLGUKCBOQHLHM-HGMXIMQMSA-N. The full InChI is InChI=1S/C16H21NOS/c1-11-6-8-13(9-7-11)17-16(18)15-10-12-4-2-3-5-14(12)19-15/h2-5,11,13,15H,6-10H2,1H3,(H,17,18)/t11?,13?,15-/m0/s1.
What are the key properties of (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
(2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 275.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylcyclohexyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51616605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).