3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C21H19Cl2NO3S2 — CID 18818222

IUPAC3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H19Cl2NO3S2/c1-13-2-4-14(5-3-13)11-24(16-8-9-29(26,27)12-16)21(25)20-19(23)17-7-6-15(22)10-18(17)28-20/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyDHDHAKBFECCORV-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.35
Rot. Bonds4

About 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18818222) has the molecular formula C21H19Cl2NO3S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID18818222
Molecular FormulaC21H19Cl2NO3S2
Molecular Weight468.43 g/mol
Exact Mass467.02
IUPAC Name3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H19Cl2NO3S2/c1-13-2-4-14(5-3-13)11-24(16-8-9-29(26,27)12-16)21(25)20-19(23)17-7-6-15(22)10-18(17)28-20/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyDHDHAKBFECCORV-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

N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3699943
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
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 11835456
3-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3678478
N-benzyl-3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3808929
N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 41065177
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)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
CID 19127898
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 41077113

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 18818222) is 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(C(=O)c2sc3cc(Cl)ccc3c2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DHDHAKBFECCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3S2/c1-13-2-4-14(5-3-13)11-24(16-8-9-29(26,27)12-16)21(25)20-19(23)17-7-6-15(22)10-18(17)28-20/h2-7,10,16H,8-9,11-12H2,1H3.
What are the key properties of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3,6-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 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18818222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).