N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine

C16H14ClNOS — CID 172858065

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine
SMILESCOc1ccc(CNc2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H14ClNOS/c1-19-14-7-6-11(8-13(14)17)10-18-16-9-12-4-2-3-5-15(12)20-16/h2-9,18H,10H2,1H3
InChIKeyYZEDCSHKEASXCE-UHFFFAOYSA-N
MW303.81 g/mol
LogP5.18
Rot. Bonds4

About N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine (PubChem CID 172858065) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine
PubChem CID172858065
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine
SMILESCOc1ccc(CNc2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H14ClNOS/c1-19-14-7-6-11(8-13(14)17)10-18-16-9-12-4-2-3-5-15(12)20-16/h2-9,18H,10H2,1H3
InChIKeyYZEDCSHKEASXCE-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.81
LogP ≤ 55.18
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-methoxyphenyl)methyl]-1-benzothiophen-2-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine (CID 172858065) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine is COc1ccc(CNc2cc3ccccc3s2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine?
The InChIKey is YZEDCSHKEASXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c1-19-14-7-6-11(8-13(14)17)10-18-16-9-12-4-2-3-5-15(12)20-16/h2-9,18H,10H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine has a molecular weight of 303.81 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine is sourced from PubChem (CID 172858065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).