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

C19H20ClNO3S — CID 174454952

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate
SMILESCOC(C)=O.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C3H6O2/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16;1-3(4)5-2/h2-9,18H,10H2,1H3;1-2H3
InChIKeyIHTYAPVPQGFIQU-UHFFFAOYSA-N
MW377.89 g/mol
LogP5.35
Rot. Bonds4

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

N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate (PubChem CID 174454952) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate
PubChem CID174454952
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate
SMILESCOC(C)=O.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C3H6O2/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16;1-3(4)5-2/h2-9,18H,10H2,1H3;1-2H3
InChIKeyIHTYAPVPQGFIQU-UHFFFAOYSA-N
XLogP5.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-Benzothiophen-4-ylamino)methyl]-2-chlorophenol
CID 90831548
N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline
CID 90917753
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine
CID 91142134
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-2-amine
CID 172858065
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride
CID 174376861
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate
CID 174378089
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanamide
CID 174378326
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile
CID 174396648
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid
CID 174404470
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl benzoate
CID 174428697
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-7-amine
CID 174441249
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-benzothiophen-7-amine
CID 174441250

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate (CID 174454952) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate is COC(C)=O.COc1ccc(CNc2cccc3sccc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate?
The InChIKey is IHTYAPVPQGFIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS.C3H6O2/c1-19-15-6-5-11(9-13(15)17)10-18-14-3-2-4-16-12(14)7-8-20-16;1-3(4)5-2/h2-9,18H,10H2,1H3;1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl acetate has a molecular weight of 377.89 g/mol, XLogP of 5.35, 4 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 acetate is sourced from PubChem (CID 174454952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).