2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide

C19H15ClF4N2O2S — CID 71450464

IUPAC2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide
SMILESO=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl
InChIInChI=1S/C19H15ClF4N2O2S/c20-12-4-2-1-3-10(12)15(27)25-16-14(17(28)26-8-19(23,24)9-26)11-5-6-18(21,22)7-13(11)29-16/h1-4H,5-9H2,(H,25,27)
InChIKeyNUORWOXMGSJBRH-UHFFFAOYSA-N
MW446.85 g/mol
LogP4.87
Rot. Bonds3

About 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide

2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide (PubChem CID 71450464) has the molecular formula C19H15ClF4N2O2S and a molecular weight of 446.85 g/mol. Its IUPAC name is 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide
PubChem CID71450464
Molecular FormulaC19H15ClF4N2O2S
Molecular Weight446.85 g/mol
Exact Mass446.05
IUPAC Name2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide
SMILESO=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl
InChIInChI=1S/C19H15ClF4N2O2S/c20-12-4-2-1-3-10(12)15(27)25-16-14(17(28)26-8-19(23,24)9-26)11-5-6-18(21,22)7-13(11)29-16/h1-4H,5-9H2,(H,25,27)
InChIKeyNUORWOXMGSJBRH-UHFFFAOYSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 704777
2-(2-Chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 723141
2-(4-Chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 2066142
N-(3-chlorophenyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3785629
3-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1,1-diethylurea
CID 9845766
N-[3-(2-chlorobenzoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methylpropanamide
CID 44288434
N-[3-(2-chlorobenzoyl)-6-(cyclopropanecarbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
CID 44288736
2-[(2-chloro-4-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2087167
2-chloro-N-[3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1350471
2-(4-Chlorobenzamido)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 4252189
6-Acetyl-2-(4-chlorobenzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 5075428
2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 71452295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide (CID 71450464) is 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide is O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide?
The InChIKey is NUORWOXMGSJBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O2S/c20-12-4-2-1-3-10(12)15(27)25-16-14(17(28)26-8-19(23,24)9-26)11-5-6-18(21,22)7-13(11)29-16/h1-4H,5-9H2,(H,25,27).
What are the key properties of 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide?
2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide has a molecular weight of 446.85 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 71450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).