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

C20H22ClNO3S — CID 174378089

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate
SMILESCCC(=O)OC.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C4H8O2/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)6-2/h2-9,18H,10H2,1H3;3H2,1-2H3
InChIKeyDQURVRIDHPTWEM-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.74
Rot. Bonds5

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

N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate (PubChem CID 174378089) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate
PubChem CID174378089
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate
SMILESCCC(=O)OC.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C4H8O2/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)6-2/h2-9,18H,10H2,1H3;3H2,1-2H3
InChIKeyDQURVRIDHPTWEM-UHFFFAOYSA-N
XLogP5.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate (CID 174378089) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate is CCC(=O)OC.COc1ccc(CNc2cccc3sccc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate?
The InChIKey is DQURVRIDHPTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS.C4H8O2/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)6-2/h2-9,18H,10H2,1H3;3H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;methyl propanoate has a molecular weight of 391.92 g/mol, XLogP of 5.74, 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 propanoate is sourced from PubChem (CID 174378089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).