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

C24H22ClNO3S — CID 174428697

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C8H8O2/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16;1-10-8(9)7-5-3-2-4-6-7/h2-9,18H,10H2,1H3;2-6H,1H3
InChIKeyZKWNCLZZSZMHSU-UHFFFAOYSA-N
MW439.96 g/mol
LogP6.65
Rot. Bonds5

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

N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate (PubChem CID 174428697) has the molecular formula C24H22ClNO3S and a molecular weight of 439.96 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate
PubChem CID174428697
Molecular FormulaC24H22ClNO3S
Molecular Weight439.96 g/mol
Exact Mass439.10
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C8H8O2/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16;1-10-8(9)7-5-3-2-4-6-7/h2-9,18H,10H2,1H3;2-6H,1H3
InChIKeyZKWNCLZZSZMHSU-UHFFFAOYSA-N
XLogP6.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate (CID 174428697) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate is COC(=O)c1ccccc1.COc1ccc(CNc2cccc3sccc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate?
The InChIKey is ZKWNCLZZSZMHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS.C8H8O2/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16;1-10-8(9)7-5-3-2-4-6-7/h2-9,18H,10H2,1H3;2-6H,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate has a molecular weight of 439.96 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate is sourced from PubChem (CID 174428697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).