2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile

C15H20N2S — CID 176926802

IUPAC2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile
SMILESCC(C)C1(C(C)C)C=CCc2sc(N)c(C#N)c21
InChIInChI=1S/C15H20N2S/c1-9(2)15(10(3)4)7-5-6-12-13(15)11(8-16)14(17)18-12/h5,7,9-10H,6,17H2,1-4H3
InChIKeyJOPMFYXYOUWECG-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.86
Rot. Bonds2

About 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile

2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile (PubChem CID 176926802) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile
PubChem CID176926802
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile
SMILESCC(C)C1(C(C)C)C=CCc2sc(N)c(C#N)c21
InChIInChI=1S/C15H20N2S/c1-9(2)15(10(3)4)7-5-6-12-13(15)11(8-16)14(17)18-12/h5,7,9-10H,6,17H2,1-4H3
InChIKeyJOPMFYXYOUWECG-UHFFFAOYSA-N
XLogP3.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 170601945
2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 176926389
2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
CID 168995727
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile
CID 176637083
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
CID 176921061
2-amino-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carbonitrile
CID 153377652
1,2,3,3-tetra(propan-2-yl)cyclohexa-1,4-diene
CID 171734058
2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
CID 170572072

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile (CID 176926802) is 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile is CC(C)C1(C(C)C)C=CCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile?
The InChIKey is JOPMFYXYOUWECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-9(2)15(10(3)4)7-5-6-12-13(15)11(8-16)14(17)18-12/h5,7,9-10H,6,17H2,1-4H3.
What are the key properties of 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile?
2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile has a molecular weight of 260.41 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176926802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).