N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine

C17H16ClNOS — CID 174441250

IUPACN-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine
SMILESCCOc1ccc(CNc2cccc3ccsc23)cc1Cl
InChIInChI=1S/C17H16ClNOS/c1-2-20-16-7-6-12(10-14(16)18)11-19-15-5-3-4-13-8-9-21-17(13)15/h3-10,19H,2,11H2,1H3
InChIKeyPISKOXDVQBNAQD-UHFFFAOYSA-N
MW317.84 g/mol
LogP5.57
Rot. Bonds5

About N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine

N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine (PubChem CID 174441250) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine
PubChem CID174441250
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC NameN-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine
SMILESCCOc1ccc(CNc2cccc3ccsc23)cc1Cl
InChIInChI=1S/C17H16ClNOS/c1-2-20-16-7-6-12(10-14(16)18)11-19-15-5-3-4-13-8-9-21-17(13)15/h3-10,19H,2,11H2,1H3
InChIKeyPISKOXDVQBNAQD-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.84
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine?
The IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine (CID 174441250) is N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine.
What is the SMILES notation for N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine?
The canonical SMILES for N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine is CCOc1ccc(CNc2cccc3ccsc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine?
The InChIKey is PISKOXDVQBNAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-2-20-16-7-6-12(10-14(16)18)11-19-15-5-3-4-13-8-9-21-17(13)15/h3-10,19H,2,11H2,1H3.
What are the key properties of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine?
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine has a molecular weight of 317.84 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine is sourced from PubChem (CID 174441250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).