3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide

C19H19ClN2OS — CID 3533204

IUPAC3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H19ClN2OS/c1-3-22(4-2)14-11-9-13(10-12-14)21-19(23)18-17(20)15-7-5-6-8-16(15)24-18/h5-12H,3-4H2,1-2H3,(H,21,23)
InChIKeyIDSCEGKBCISXLQ-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.65
Rot. Bonds5

About 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 3533204) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID3533204
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H19ClN2OS/c1-3-22(4-2)14-11-9-13(10-12-14)21-19(23)18-17(20)15-7-5-6-8-16(15)24-18/h5-12H,3-4H2,1-2H3,(H,21,23)
InChIKeyIDSCEGKBCISXLQ-UHFFFAOYSA-N
XLogP5.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide (CID 3533204) is 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide is CCN(CC)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IDSCEGKBCISXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-3-22(4-2)14-11-9-13(10-12-14)21-19(23)18-17(20)15-7-5-6-8-16(15)24-18/h5-12H,3-4H2,1-2H3,(H,21,23).
What are the key properties of 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 358.89 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(diethylamino)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3533204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).