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

C20H15Cl3FNO3S2 — CID 18818237

IUPAC3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H15Cl3FNO3S2/c21-12-7-15(22)17-16(8-12)29-19(18(17)23)20(26)25(14-5-6-30(27,28)10-14)9-11-1-3-13(24)4-2-11/h1-4,7-8,14H,5-6,9-10H2
InChIKeyLRSRSOGMPYUPCJ-UHFFFAOYSA-N
MW506.84 g/mol
LogP5.83
Rot. Bonds4

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

3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18818237) has the molecular formula C20H15Cl3FNO3S2 and a molecular weight of 506.84 g/mol. Its IUPAC name is 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID18818237
Molecular FormulaC20H15Cl3FNO3S2
Molecular Weight506.84 g/mol
Exact Mass504.95
IUPAC Name3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H15Cl3FNO3S2/c21-12-7-15(22)17-16(8-12)29-19(18(17)23)20(26)25(14-5-6-30(27,28)10-14)9-11-1-3-13(24)4-2-11/h1-4,7-8,14H,5-6,9-10H2
InChIKeyLRSRSOGMPYUPCJ-UHFFFAOYSA-N
XLogP5.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 55.83
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
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-[(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
3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 41077113
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18817930
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 3367983
N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3699943
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19243979
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818222
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
3-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3678478

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (CID 18818237) is 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LRSRSOGMPYUPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3FNO3S2/c21-12-7-15(22)17-16(8-12)29-19(18(17)23)20(26)25(14-5-6-30(27,28)10-14)9-11-1-3-13(24)4-2-11/h1-4,7-8,14H,5-6,9-10H2.
What are the key properties of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 506.84 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18818237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).