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

C18H17F2IN2O2S — CID 135362963

IUPAC2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIInChI=1S/C18H17F2IN2O2S/c19-18(20,21)17(25)23-16-14(12-9-5-2-6-10-13(12)26-16)15(24)22-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,22,24)(H,23,25)
InChIKeyLVBBBPQEVDEZGS-UHFFFAOYSA-N
MW490.31 g/mol
LogP5.24
Rot. Bonds4

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

2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 135362963) has the molecular formula C18H17F2IN2O2S and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID135362963
Molecular FormulaC18H17F2IN2O2S
Molecular Weight490.31 g/mol
Exact Mass490.00
IUPAC Name2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIInChI=1S/C18H17F2IN2O2S/c19-18(20,21)17(25)23-16-14(12-9-5-2-6-10-13(12)26-16)15(24)22-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,22,24)(H,23,25)
InChIKeyLVBBBPQEVDEZGS-UHFFFAOYSA-N
XLogP5.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 55.24
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-Cinnamamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 723132
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 135362963) is 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-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-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2.
What is the InChIKey of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is LVBBBPQEVDEZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2IN2O2S/c19-18(20,21)17(25)23-16-14(12-9-5-2-6-10-13(12)26-16)15(24)22-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,22,24)(H,23,25).
What are the key properties of 2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 490.31 g/mol, XLogP of 5.24, 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-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 135362963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).