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

C19H19Cl2NO2S — CID 174376861

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride
SMILESCCC(=O)Cl.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C3H5ClO/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
InChIKeyILCMESCWAZWDIZ-UHFFFAOYSA-N
MW396.34 g/mol
LogP6.34
Rot. Bonds5

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

N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride (PubChem CID 174376861) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride
PubChem CID174376861
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride
SMILESCCC(=O)Cl.COc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C16H14ClNOS.C3H5ClO/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
InChIKeyILCMESCWAZWDIZ-UHFFFAOYSA-N
XLogP6.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride (CID 174376861) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride is CCC(=O)Cl.COc1ccc(CNc2cccc3sccc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride?
The InChIKey is ILCMESCWAZWDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS.C3H5ClO/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.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophen-4-amine;propanoyl chloride has a molecular weight of 396.34 g/mol, XLogP of 6.34, 5 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;propanoyl chloride is sourced from PubChem (CID 174376861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).