3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide

C20H21ClN2OS — CID 4093726

IUPAC3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc1
InChIInChI=1S/C20H21ClN2OS/c1-4-23(5-2)15-9-7-14(8-10-15)22-20(24)19-18(21)16-11-6-13(3)12-17(16)25-19/h6-12H,4-5H2,1-3H3,(H,22,24)
InChIKeyJILIIECQBZQEDL-UHFFFAOYSA-N
MW372.92 g/mol
LogP5.96
Rot. Bonds5

About 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 4093726) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID4093726
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC Name3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc1
InChIInChI=1S/C20H21ClN2OS/c1-4-23(5-2)15-9-7-14(8-10-15)22-20(24)19-18(21)16-11-6-13(3)12-17(16)25-19/h6-12H,4-5H2,1-3H3,(H,22,24)
InChIKeyJILIIECQBZQEDL-UHFFFAOYSA-N
XLogP5.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.96
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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Related Compounds

ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2931449
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-N-(4,6-dimethyl-2-pyridinyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2165647
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 4093726) is 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide is CCN(CC)c1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is JILIIECQBZQEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-4-23(5-2)15-9-7-14(8-10-15)22-20(24)19-18(21)16-11-6-13(3)12-17(16)25-19/h6-12H,4-5H2,1-3H3,(H,22,24).
What are the key properties of 3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 372.92 g/mol, XLogP of 5.96, 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]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4093726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).