2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

C19H19ClF2N2O3S — CID 71452295

IUPAC2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2
InChIInChI=1S/C19H19ClF2N2O3S/c1-27-9-8-23-17(26)15-12-6-7-19(21,22)10-14(12)28-18(15)24-16(25)11-4-2-3-5-13(11)20/h2-5H,6-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyJPVZEZAJUNSTNS-UHFFFAOYSA-N
MW428.89 g/mol
LogP4.15
Rot. Bonds6

About 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 71452295) has the molecular formula C19H19ClF2N2O3S and a molecular weight of 428.89 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
PubChem CID71452295
Molecular FormulaC19H19ClF2N2O3S
Molecular Weight428.89 g/mol
Exact Mass428.08
IUPAC Name2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2
InChIInChI=1S/C19H19ClF2N2O3S/c1-27-9-8-23-17(26)15-12-6-7-19(21,22)10-14(12)28-18(15)24-16(25)11-4-2-3-5-13(11)20/h2-5H,6-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyJPVZEZAJUNSTNS-UHFFFAOYSA-N
XLogP4.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-2-[(phenylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1111969
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
N-[3-(2-chlorobenzoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methylpropanamide
CID 44288434
2-chloro-N-[3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1350471
(E)-2-(3-(2-chlorophenyl)acrylamido)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195551
2-chloro-N-[3-(3,3-difluoroazetidine-1-carbonyl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]benzamide
CID 71450464
2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 71450467
2-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 71461257
N-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 10292949

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (CID 71452295) is 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The InChIKey is JPVZEZAJUNSTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O3S/c1-27-9-8-23-17(26)15-12-6-7-19(21,22)10-14(12)28-18(15)24-16(25)11-4-2-3-5-13(11)20/h2-5H,6-10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 428.89 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-6,6-difluoro-N-(2-methoxyethyl)-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 71452295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).