N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide

C20H18ClNO3S2 — CID 3586407

IUPACN-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H18ClNO3S2/c21-18-16-8-4-5-9-17(16)26-19(18)20(23)22(12-14-6-2-1-3-7-14)15-10-11-27(24,25)13-15/h1-9,15H,10-13H2
InChIKeyPCERHGFNDISAHN-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.38
Rot. Bonds4

About N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide

N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 3586407) has the molecular formula C20H18ClNO3S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID3586407
Molecular FormulaC20H18ClNO3S2
Molecular Weight419.96 g/mol
Exact Mass419.04
IUPAC NameN-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H18ClNO3S2/c21-18-16-8-4-5-9-17(16)26-19(18)20(23)22(12-14-6-2-1-3-7-14)15-10-11-27(24,25)13-15/h1-9,15H,10-13H2
InChIKeyPCERHGFNDISAHN-UHFFFAOYSA-N
XLogP4.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-(3-chlorobenzo[b]thiophen-2-yl)(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 44411921
3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 662244
N-(1,1-dioxo-3-thiolanyl)-N-(thiophen-2-ylmethyl)benzamide
CID 664074
3-chloro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 1080680
3-chloro-6-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 2335634
4-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-thienylmethyl)benzamide
CID 2944957
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-benzothiophene-2-carboxamide
CID 2973977
(3-Chloro-1-benzothiophen-2-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 4152572
3-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-methylbenzyl)-1-benzothiophene-2-carboxamide
CID 9549165
3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 24981830
N-(4-chlorophenethyl)-N-(4-oxocyclohexyl)benzo[b]thiophene-3-carboxamide
CID 44589668
N-(4-chlorophenethyl)-N-cyclohexylbenzo[b]thiophene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide (CID 3586407) is N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide is O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is PCERHGFNDISAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S2/c21-18-16-8-4-5-9-17(16)26-19(18)20(23)22(12-14-6-2-1-3-7-14)15-10-11-27(24,25)13-15/h1-9,15H,10-13H2.
What are the key properties of N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).