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

C16H17NO2S — CID 759066

IUPAC(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3
InChIKeyIQHWZRXYZAPXKD-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.45
Rot. Bonds3

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

(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone (PubChem CID 759066) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
PubChem CID759066
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3
InChIKeyIQHWZRXYZAPXKD-UHFFFAOYSA-N
XLogP3.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone (CID 759066) is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone?
The InChIKey is IQHWZRXYZAPXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(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-methoxyphenyl)methanone?
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone has a molecular weight of 287.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 759066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).