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

C16H25NO2S — CID 111447060

IUPACN-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(O)CC(C)CNC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C16H25NO2S/c1-10-4-5-13-14(9-20-15(13)7-10)16(19)17-8-11(2)6-12(3)18/h9-12,18H,4-8H2,1-3H3,(H,17,19)
InChIKeyAUTIJDNYSVUOQF-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.01
Rot. Bonds5

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

N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 111447060) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID111447060
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(O)CC(C)CNC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C16H25NO2S/c1-10-4-5-13-14(9-20-15(13)7-10)16(19)17-8-11(2)6-12(3)18/h9-12,18H,4-8H2,1-3H3,(H,17,19)
InChIKeyAUTIJDNYSVUOQF-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
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)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694776
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
(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 942776
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
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 61153367
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 111447060) is N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(O)CC(C)CNC(=O)c1csc2c1CCC(C)C2.
What is the InChIKey of N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AUTIJDNYSVUOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-10-4-5-13-14(9-20-15(13)7-10)16(19)17-8-11(2)6-12(3)18/h9-12,18H,4-8H2,1-3H3,(H,17,19).
What are the key properties of N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 295.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 111447060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).