4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile

C16H14N2OS — CID 10858964

IUPAC4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H14N2OS/c17-9-10-5-7-11(8-6-10)15(19)14-12-3-1-2-4-13(12)20-16(14)18/h5-8H,1-4,18H2
InChIKeyHKSSBTZHZMSMQZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.31
Rot. Bonds2

About 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile

4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile (PubChem CID 10858964) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
PubChem CID10858964
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H14N2OS/c17-9-10-5-7-11(8-6-10)15(19)14-12-3-1-2-4-13(12)20-16(14)18/h5-8H,1-4,18H2
InChIKeyHKSSBTZHZMSMQZ-UHFFFAOYSA-N
XLogP3.31
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
CID 66603691
(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone
CID 10862217
methyl 2-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4172978
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(3-fluorophenyl)methanone
CID 11129084
1-(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)ethanone
CID 65354676
2-amino-N'-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbohydrazide
CID 54587438
benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 139994449
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 66603492
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile?
The IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile (CID 10858964) is 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile.
What is the SMILES notation for 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile?
The canonical SMILES for 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile is N#Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1.
What is the InChIKey of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile?
The InChIKey is HKSSBTZHZMSMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-9-10-5-7-11(8-6-10)15(19)14-12-3-1-2-4-13(12)20-16(14)18/h5-8H,1-4,18H2.
What are the key properties of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile?
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile is sourced from PubChem (CID 10858964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).