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

C15H15NOS — CID 686161

IUPAC(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone
SMILESNc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2
InChIKeyQJCQJXOEXKINTC-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.44
Rot. Bonds2

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

(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone (PubChem CID 686161) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone
PubChem CID686161
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone
SMILESNc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2
InChIKeyQJCQJXOEXKINTC-UHFFFAOYSA-N
XLogP3.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.44
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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Related Compounds

3-(4-Chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 855908
2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 290223
PD 81723
CID 122028
2-Amino-5-phenylthiophene-3-carboxamide
CID 703965
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(3-methylphenyl)methanone
CID 2454977
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
(2-Amino-5-ethylthiophen-3-yl)-phenylmethanone
CID 827127
(2-Amino-4,5-dimethylthiophen-3-yl)(phenyl)methanone
CID 615540
(2-Aminothiophen-3-yl)(phenyl)methanone
CID 644720
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methylphenyl)methanone
CID 754850
(2-Amino-4-(3-(trifluoromethyl)phenyl)thiophen-3-yl)(phenyl)methanone
CID 24873485
2-(4-Acetylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 3392650

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone (CID 686161) is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone is Nc1sc2c(c1C(=O)c1ccccc1)CCCC2.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone?
The InChIKey is QJCQJXOEXKINTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2.
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone?
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone has a molecular weight of 257.36 g/mol, XLogP of 3.44, 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)-phenylmethanone is sourced from PubChem (CID 686161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).