3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C21H19Cl2NO3S2 — CID 11835456

IUPAC3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H19Cl2NO3S2/c1-13-5-7-14(8-6-13)11-24(15-9-10-29(26,27)12-15)21(25)20-19(23)18-16(22)3-2-4-17(18)28-20/h2-8,15H,9-12H2,1H3
InChIKeyUNQRDDLFBBGJMF-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.35
Rot. Bonds4

About 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 11835456) has the molecular formula C21H19Cl2NO3S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID11835456
Molecular FormulaC21H19Cl2NO3S2
Molecular Weight468.43 g/mol
Exact Mass467.02
IUPAC Name3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H19Cl2NO3S2/c1-13-5-7-14(8-6-13)11-24(15-9-10-29(26,27)12-15)21(25)20-19(23)18-16(22)3-2-4-17(18)28-20/h2-8,15H,9-12H2,1H3
InChIKeyUNQRDDLFBBGJMF-UHFFFAOYSA-N
XLogP5.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 3367983
3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 41077113
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 40872214
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40872049
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818222
N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 41065177
N-benzyl-3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3808929
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818237
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 18818221
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18879900
3-chloro-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3305561
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18880214

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 11835456) is 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UNQRDDLFBBGJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3S2/c1-13-5-7-14(8-6-13)11-24(15-9-10-29(26,27)12-15)21(25)20-19(23)18-16(22)3-2-4-17(18)28-20/h2-8,15H,9-12H2,1H3.
What are the key properties of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 468.43 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11835456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).