N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide

C20H16Cl3NO3S2 — CID 41065177

IUPACN-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H16Cl3NO3S2/c21-13-8-15(22)17-16(9-13)28-19(18(17)23)20(25)24(10-12-4-2-1-3-5-12)14-6-7-29(26,27)11-14/h1-5,8-9,14H,6-7,10-11H2/t14-/m1/s1
InChIKeyYVRDOUXCRIGPGV-CQSZACIVSA-N
MW488.85 g/mol
LogP5.69
Rot. Bonds4

About N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide

N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 41065177) has the molecular formula C20H16Cl3NO3S2 and a molecular weight of 488.85 g/mol. Its IUPAC name is N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID41065177
Molecular FormulaC20H16Cl3NO3S2
Molecular Weight488.85 g/mol
Exact Mass486.96
IUPAC NameN-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H16Cl3NO3S2/c21-13-8-15(22)17-16(9-13)28-19(18(17)23)20(25)24(10-12-4-2-1-3-5-12)14-6-7-29(26,27)11-14/h1-5,8-9,14H,6-7,10-11H2/t14-/m1/s1
InChIKeyYVRDOUXCRIGPGV-CQSZACIVSA-N
XLogP5.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3699943
3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 41077113
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18880214
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
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19243979
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 3367983
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818222
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40872049

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (CID 41065177) is N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YVRDOUXCRIGPGV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16Cl3NO3S2/c21-13-8-15(22)17-16(9-13)28-19(18(17)23)20(25)24(10-12-4-2-1-3-5-12)14-6-7-29(26,27)11-14/h1-5,8-9,14H,6-7,10-11H2/t14-/m1/s1.
What are the key properties of N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 488.85 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4,6-trichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41065177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).