(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone

C16H17NOS — CID 754850

IUPAC(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H17NOS/c1-10-6-8-11(9-7-10)15(18)14-12-4-2-3-5-13(12)19-16(14)17/h6-9H,2-5,17H2,1H3
InChIKeyJYZWVEXZUHVDBR-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.75
Rot. Bonds2

About (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone

(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone (PubChem CID 754850) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
PubChem CID754850
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H17NOS/c1-10-6-8-11(9-7-10)15(18)14-12-4-2-3-5-13(12)19-16(14)17/h6-9H,2-5,17H2,1H3
InChIKeyJYZWVEXZUHVDBR-UHFFFAOYSA-N
XLogP3.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone (CID 754850) is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
The InChIKey is JYZWVEXZUHVDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-10-6-8-11(9-7-10)15(18)14-12-4-2-3-5-13(12)19-16(14)17/h6-9H,2-5,17H2,1H3.
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone?
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone has a molecular weight of 271.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 754850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).