2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H19F2IN2O2S — CID 135363371

IUPAC2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIInChI=1S/C19H19F2IN2O2S/c1-11-7-5-6-9-13(11)23-16(25)15-12-8-3-2-4-10-14(12)27-17(15)24-18(26)19(20,21)22/h5-7,9H,2-4,8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyLJHWIWGPTSSLEA-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.54
Rot. Bonds4

About 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 135363371) has the molecular formula C19H19F2IN2O2S and a molecular weight of 504.34 g/mol. Its IUPAC name is 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID135363371
Molecular FormulaC19H19F2IN2O2S
Molecular Weight504.34 g/mol
Exact Mass504.02
IUPAC Name2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIInChI=1S/C19H19F2IN2O2S/c1-11-7-5-6-9-13(11)23-16(25)15-12-8-3-2-4-10-14(12)27-17(15)24-18(26)19(20,21)22/h5-7,9H,2-4,8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyLJHWIWGPTSSLEA-UHFFFAOYSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-((2-Bromo-2,2-difluoroacetyl)amino)-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta(b)thiophene-3-carboxamide
CID 129897070
2-benzamido-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1659787
4-Ethyl-5-methyl-2-{[(2-phenylcyclopropyl)carbonyl]amino}-3-thiophenecarboxamide
CID 2933190
N-phenyl-2-[(phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3119669
2-(Acetylamino)-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxamide
CID 887901
N-phenyl-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1107220
N-(2-methylphenyl)-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1107221
N-(2-chlorophenyl)-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1268403
N-(2-methylphenyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3825946
N-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 16010564
2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
CID 57395008
N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126118288

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 135363371) is 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2.
What is the InChIKey of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is LJHWIWGPTSSLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN2O2S/c1-11-7-5-6-9-13(11)23-16(25)15-12-8-3-2-4-10-14(12)27-17(15)24-18(26)19(20,21)22/h5-7,9H,2-4,8,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 504.34 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 135363371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).