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

C15H14ClNOS — CID 855908

IUPAC(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
InChIKeyOTZVBZFYMFTYKH-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.09
Rot. Bonds2

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

(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone (PubChem CID 855908) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone
PubChem CID855908
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
InChIKeyOTZVBZFYMFTYKH-UHFFFAOYSA-N
XLogP4.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.09
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-chlorophenyl)methanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone (CID 855908) is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone is Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone?
The InChIKey is OTZVBZFYMFTYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2.
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone?
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone has a molecular weight of 291.80 g/mol, XLogP of 4.09, 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-chlorophenyl)methanone is sourced from PubChem (CID 855908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).