N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H25N3O2S — CID 4055681

IUPACN-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NCc2cccn2C)sc2c1CCC2
InChIInChI=1S/C22H25N3O2S/c1-3-27-18-11-5-4-10-17(18)24-21(26)20-16-9-6-12-19(16)28-22(20)23-14-15-8-7-13-25(15)2/h4-5,7-8,10-11,13,23H,3,6,9,12,14H2,1-2H3,(H,24,26)
InChIKeyYBEMZNMJJJTODG-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.84
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4055681) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4055681
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NCc2cccn2C)sc2c1CCC2
InChIInChI=1S/C22H25N3O2S/c1-3-27-18-11-5-4-10-17(18)24-21(26)20-16-9-6-12-19(16)28-22(20)23-14-15-8-7-13-25(15)2/h4-5,7-8,10-11,13,23H,3,6,9,12,14H2,1-2H3,(H,24,26)
InChIKeyYBEMZNMJJJTODG-UHFFFAOYSA-N
XLogP4.84
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.84
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-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4055681) is N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NCc2cccn2C)sc2c1CCC2.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is YBEMZNMJJJTODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-27-18-11-5-4-10-17(18)24-21(26)20-16-9-6-12-19(16)28-22(20)23-14-15-8-7-13-25(15)2/h4-5,7-8,10-11,13,23H,3,6,9,12,14H2,1-2H3,(H,24,26).
What are the key properties of N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4055681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).