N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H23FN2O3S — CID 4689707

IUPACN-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCC3)c(OC)c1
InChIInChI=1S/C23H23FN2O3S/c1-28-16-9-10-18(19(12-16)29-2)26-22(27)21-17-7-4-8-20(17)30-23(21)25-13-14-5-3-6-15(24)11-14/h3,5-6,9-12,25H,4,7-8,13H2,1-2H3,(H,26,27)
InChIKeyIBQKSVLVDJELOZ-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.26
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4689707) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4689707
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCC3)c(OC)c1
InChIInChI=1S/C23H23FN2O3S/c1-28-16-9-10-18(19(12-16)29-2)26-22(27)21-17-7-4-8-20(17)30-23(21)25-13-14-5-3-6-15(24)11-14/h3,5-6,9-12,25H,4,7-8,13H2,1-2H3,(H,26,27)
InChIKeyIBQKSVLVDJELOZ-UHFFFAOYSA-N
XLogP5.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4689707) is N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCC3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is IBQKSVLVDJELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-28-16-9-10-18(19(12-16)29-2)26-22(27)21-17-7-4-8-20(17)30-23(21)25-13-14-5-3-6-15(24)11-14/h3,5-6,9-12,25H,4,7-8,13H2,1-2H3,(H,26,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4689707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).