N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H21NO2S — CID 65037426

IUPACN-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(CO)CNC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C14H21NO2S/c1-9-3-4-11-12(8-18-13(11)5-9)14(17)15-6-10(2)7-16/h8-10,16H,3-7H2,1-2H3,(H,15,17)
InChIKeyXBOLXAPGJFGWRT-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.23
Rot. Bonds4

About N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 65037426) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID65037426
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(CO)CNC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C14H21NO2S/c1-9-3-4-11-12(8-18-13(11)5-9)14(17)15-6-10(2)7-16/h8-10,16H,3-7H2,1-2H3,(H,15,17)
InChIKeyXBOLXAPGJFGWRT-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 111447060
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
3-methoxy-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103153318
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 61153367
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
(2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694776
N-[(3-hydroxycyclopentyl)methyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103280717
(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 65037426) is N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(CO)CNC(=O)c1csc2c1CCC(C)C2.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XBOLXAPGJFGWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9-3-4-11-12(8-18-13(11)5-9)14(17)15-6-10(2)7-16/h8-10,16H,3-7H2,1-2H3,(H,15,17).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 267.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 65037426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).