3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide

C14H16Cl2N2OS — CID 39854884

IUPAC3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CCCNC(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C14H16Cl2N2OS/c1-18(2)8-4-7-17-14(19)13-12(16)11-9(15)5-3-6-10(11)20-13/h3,5-6H,4,7-8H2,1-2H3,(H,17,19)
InChIKeyXDEOYQOCIZDLIL-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.89
Rot. Bonds5

About 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 39854884) has the molecular formula C14H16Cl2N2OS and a molecular weight of 331.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
PubChem CID39854884
Molecular FormulaC14H16Cl2N2OS
Molecular Weight331.27 g/mol
Exact Mass330.04
IUPAC Name3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CCCNC(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C14H16Cl2N2OS/c1-18(2)8-4-7-17-14(19)13-12(16)11-9(15)5-3-6-10(11)20-13/h3,5-6H,4,7-8H2,1-2H3,(H,17,19)
InChIKeyXDEOYQOCIZDLIL-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 35561731
3-amino-N-(5-amino-5-oxopentyl)-4-chloro-1-benzothiophene-2-carboxamide
CID 106241425
3,4-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 17070342
3,4-dichloro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 35141026
1-(4-chloro-3-methyl-1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-one
CID 134122465
2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 132964109
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide
CID 997805
3,4-dichloro-N-(1-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 2931377
methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
CID 112794771
3,4-dichloro-N-(tetrazolidin-5-yl)-1-benzothiophene-2-carboxamide
CID 85498486
6-N-(2-chlorophenyl)-2-N-[3-(dimethylamino)propyl]pyridine-2,6-dicarboxamide
CID 109096585

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide (CID 39854884) is 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide is CN(C)CCCNC(=O)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XDEOYQOCIZDLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2OS/c1-18(2)8-4-7-17-14(19)13-12(16)11-9(15)5-3-6-10(11)20-13/h3,5-6H,4,7-8H2,1-2H3,(H,17,19).
What are the key properties of 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 331.27 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 39854884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).