N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide

C20H17Cl2NO3S2 — CID 3699943

IUPACN-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H17Cl2NO3S2/c21-14-6-7-16-17(10-14)27-19(18(16)22)20(24)23(11-13-4-2-1-3-5-13)15-8-9-28(25,26)12-15/h1-7,10,15H,8-9,11-12H2
InChIKeyZBKVESFYBXEYCF-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.04
Rot. Bonds4

About N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide

N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 3699943) has the molecular formula C20H17Cl2NO3S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID3699943
Molecular FormulaC20H17Cl2NO3S2
Molecular Weight454.40 g/mol
Exact Mass453.00
IUPAC NameN-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H17Cl2NO3S2/c21-14-6-7-16-17(10-14)27-19(18(16)22)20(24)23(11-13-4-2-1-3-5-13)15-8-9-28(25,26)12-15/h1-7,10,15H,8-9,11-12H2
InChIKeyZBKVESFYBXEYCF-UHFFFAOYSA-N
XLogP5.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818222
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-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 41077113
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 18818221
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818237
3-chloro-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3305561
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18879900
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
CID 19127898
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 35127796

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide (CID 3699943) is N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZBKVESFYBXEYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S2/c21-14-6-7-16-17(10-14)27-19(18(16)22)20(24)23(11-13-4-2-1-3-5-13)15-8-9-28(25,26)12-15/h1-7,10,15H,8-9,11-12H2.
What are the key properties of N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3699943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).