N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide

C18H21NO2S — CID 71212965

IUPACN-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(O)=C1CC1
InChIInChI=1S/C18H21NO2S/c1-11(2)9-14(17(20)12-7-8-12)19-18(21)16-10-13-5-3-4-6-15(13)22-16/h3-6,10-11,14,20H,7-9H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyDKHYWPWQGBWDJB-AWEZNQCLSA-N
MW315.44 g/mol
LogP4.65
Rot. Bonds5

About N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 71212965) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID71212965
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(O)=C1CC1
InChIInChI=1S/C18H21NO2S/c1-11(2)9-14(17(20)12-7-8-12)19-18(21)16-10-13-5-3-4-6-15(13)22-16/h3-6,10-11,14,20H,7-9H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyDKHYWPWQGBWDJB-AWEZNQCLSA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
N-[(2S)-1-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69048882
[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 69276327
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide (CID 71212965) is N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(O)=C1CC1.
What is the InChIKey of N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DKHYWPWQGBWDJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-11(2)9-14(17(20)12-7-8-12)19-18(21)16-10-13-5-3-4-6-15(13)22-16/h3-6,10-11,14,20H,7-9H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71212965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).