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

C19H19ClN2OS — CID 174396648

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile
SMILESCCC#N.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C3H5N/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/h2-9,18H,10H2,1H3;2H2,1H3
InChIKeyXXMUQFCIHIKKKO-UHFFFAOYSA-N
MW358.89 g/mol
LogP6.10
Rot. Bonds4

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

N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile (PubChem CID 174396648) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile
PubChem CID174396648
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile
SMILESCCC#N.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C3H5N/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/h2-9,18H,10H2,1H3;2H2,1H3
InChIKeyXXMUQFCIHIKKKO-UHFFFAOYSA-N
XLogP6.10
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 56.10
H-Bond Donors ≤ 51
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;propanenitrile?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile (CID 174396648) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile is CCC#N.COc1ccc(CNc2cccc3sccc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile?
The InChIKey is XXMUQFCIHIKKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS.C3H5N/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/h2-9,18H,10H2,1H3;2H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanenitrile has a molecular weight of 358.89 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 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;propanenitrile is sourced from PubChem (CID 174396648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).