5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide

C14H18N2O2S — CID 115357836

IUPAC5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H18N2O2S/c1-14(2,8-17)7-16-13(18)12-6-9-5-10(15)3-4-11(9)19-12/h3-6,17H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyQBKNYCBHKORREM-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.23
Rot. Bonds4

About 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide

5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 115357836) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID115357836
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H18N2O2S/c1-14(2,8-17)7-16-13(18)12-6-9-5-10(15)3-4-11(9)19-12/h3-6,17H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyQBKNYCBHKORREM-UHFFFAOYSA-N
XLogP2.23
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-propyl-1-benzothiophene-2-carboxamide
CID 2765915
N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1479969
N-isopropyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489065
5-(benzylamino)-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 44440679
N-hydroxy-5-(phenethylamino)benzo[b]thiophene-2-carboxamide
CID 44440681
N-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 134155989
3-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-methylbenzamide
CID 11110136
N-hydroxy-5-(3-phenylpropanoylamino)-1-benzothiophene-2-carboxamide
CID 11371215
N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 24246368
N-hydroxy-5-[methyl(3-phenylpropanoyl)amino]-1-benzothiophene-2-carboxamide
CID 71712312
N-[(3-benzamidophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 134155303
N-benzyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1479968

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide (CID 115357836) is 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide is CC(C)(CO)CNC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QBKNYCBHKORREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,8-17)7-16-13(18)12-6-9-5-10(15)3-4-11(9)19-12/h3-6,17H,7-8,15H2,1-2H3,(H,16,18).
What are the key properties of 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115357836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).