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

C19H20ClNO3S — CID 174404470

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid
SMILESCCC(=O)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;1-2-3(4)5/h2-9,18H,10H2,1H3;2H2,1H3,(H,4,5)
InChIKeyMYOUVDLDVCKOAE-UHFFFAOYSA-N
MW377.89 g/mol
LogP5.66
Rot. Bonds5

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

N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid (PubChem CID 174404470) 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;propanoic acid.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid
PubChem CID174404470
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid
SMILESCCC(=O)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;1-2-3(4)5/h2-9,18H,10H2,1H3;2H2,1H3,(H,4,5)
InChIKeyMYOUVDLDVCKOAE-UHFFFAOYSA-N
XLogP5.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid (CID 174404470) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid is CCC(=O)O.COc1ccc(CNc2cccc3sccc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid?
The InChIKey is MYOUVDLDVCKOAE-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;1-2-3(4)5/h2-9,18H,10H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid has a molecular weight of 377.89 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoic acid is sourced from PubChem (CID 174404470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).