N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H23NO2S — CID 97332681

IUPACN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1C[C@H](CNC(=O)c2csc3c2CCCC3)CCO1
InChIInChI=1S/C16H23NO2S/c1-11-8-12(6-7-19-11)9-17-16(18)14-10-20-15-5-3-2-4-13(14)15/h10-12H,2-9H2,1H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyDMZYMBAOHVIMOS-NWDGAFQWSA-N
MW293.43 g/mol
LogP3.17
Rot. Bonds3

About N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 97332681) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID97332681
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1C[C@H](CNC(=O)c2csc3c2CCCC3)CCO1
InChIInChI=1S/C16H23NO2S/c1-11-8-12(6-7-19-11)9-17-16(18)14-10-20-15-5-3-2-4-13(14)15/h10-12H,2-9H2,1H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyDMZYMBAOHVIMOS-NWDGAFQWSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240379
N-[(3-hydroxycyclopentyl)methyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103280717
N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137483285
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-[(2-methyloxan-4-yl)methyl]acetamide
CID 127727731
N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240025
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 6618957
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 133266829
N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262680
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120552520

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 97332681) is N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1C[C@H](CNC(=O)c2csc3c2CCCC3)CCO1.
What is the InChIKey of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DMZYMBAOHVIMOS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-8-12(6-7-19-11)9-17-16(18)14-10-20-15-5-3-2-4-13(14)15/h10-12H,2-9H2,1H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 293.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 97332681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).