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

C24H24N2O3S — CID 2298744

IUPAC2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(COc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIInChI=1S/C24H24N2O3S/c27-21(16-29-18-12-6-2-7-13-18)26-24-22(19-14-8-3-9-15-20(19)30-24)23(28)25-17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,25,28)(H,26,27)
InChIKeyWROQMZQIIZRPON-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.29
Rot. Bonds6

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

2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 2298744) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID2298744
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(COc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIInChI=1S/C24H24N2O3S/c27-21(16-29-18-12-6-2-7-13-18)26-24-22(19-14-8-3-9-15-20(19)30-24)23(28)25-17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,25,28)(H,26,27)
InChIKeyWROQMZQIIZRPON-UHFFFAOYSA-N
XLogP5.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 2298744) is 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(COc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2.
What is the InChIKey of 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is WROQMZQIIZRPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c27-21(16-29-18-12-6-2-7-13-18)26-24-22(19-14-8-3-9-15-20(19)30-24)23(28)25-17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,25,28)(H,26,27).
What are the key properties of 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenoxyacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2298744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).