3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C20H20ClN3O2S — CID 9303925

IUPAC3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-24(2)14-9-7-13(8-10-14)11-22-17(25)12-23-20(26)19-18(21)15-5-3-4-6-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRBVGBGQZIGTLCG-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.67
Rot. Bonds6

About 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9303925) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID9303925
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-24(2)14-9-7-13(8-10-14)11-22-17(25)12-23-20(26)19-18(21)15-5-3-4-6-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRBVGBGQZIGTLCG-UHFFFAOYSA-N
XLogP3.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 29304330
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9472674
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
CID 120526632
3-chloro-N-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 8643446
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9204862
3-chloro-N-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27795353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 9303925) is 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is CN(C)c1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RBVGBGQZIGTLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-24(2)14-9-7-13(8-10-14)11-22-17(25)12-23-20(26)19-18(21)15-5-3-4-6-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9303925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).