3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide

C18H13Cl2NO4S2 — CID 34255946

IUPAC3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESC=CS(=O)(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1OC
InChIInChI=1S/C18H13Cl2NO4S2/c1-3-27(23,24)15-7-5-11(9-13(15)25-2)21-18(22)17-16(20)12-6-4-10(19)8-14(12)26-17/h3-9H,1H2,2H3,(H,21,22)
InChIKeyFTVDYRCRFZOSNL-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.39
Rot. Bonds5

About 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 34255946) has the molecular formula C18H13Cl2NO4S2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID34255946
Molecular FormulaC18H13Cl2NO4S2
Molecular Weight442.35 g/mol
Exact Mass440.97
IUPAC Name3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESC=CS(=O)(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1OC
InChIInChI=1S/C18H13Cl2NO4S2/c1-3-27(23,24)15-7-5-11(9-13(15)25-2)21-18(22)17-16(20)12-6-4-10(19)8-14(12)26-17/h3-9H,1H2,2H3,(H,21,22)
InChIKeyFTVDYRCRFZOSNL-UHFFFAOYSA-N
XLogP5.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
3,6-dichloro-N-(6-methoxy-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2373929
N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71657141
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2004246
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
3,6-dichloro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 2032151
3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 9084516
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3884121
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide (CID 34255946) is 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide is C=CS(=O)(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1OC.
What is the InChIKey of 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is FTVDYRCRFZOSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4S2/c1-3-27(23,24)15-7-5-11(9-13(15)25-2)21-18(22)17-16(20)12-6-4-10(19)8-14(12)26-17/h3-9H,1H2,2H3,(H,21,22).
What are the key properties of 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 442.35 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(4-ethenylsulfonyl-3-methoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 34255946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).