N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H23N3O2S — CID 4689868

IUPACN-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCC3)cc1
InChIInChI=1S/C22H23N3O2S/c1-2-27-17-10-8-16(9-11-17)25-21(26)20-18-6-3-7-19(18)28-22(20)24-14-15-5-4-12-23-13-15/h4-5,8-13,24H,2-3,6-7,14H2,1H3,(H,25,26)
InChIKeyRPRQCEKAPHFURF-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.89
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4689868) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4689868
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCC3)cc1
InChIInChI=1S/C22H23N3O2S/c1-2-27-17-10-8-16(9-11-17)25-21(26)20-18-6-3-7-19(18)28-22(20)24-14-15-5-4-12-23-13-15/h4-5,8-13,24H,2-3,6-7,14H2,1H3,(H,25,26)
InChIKeyRPRQCEKAPHFURF-UHFFFAOYSA-N
XLogP4.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.89
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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Related Compounds

N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375
N-(4-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2927327
2-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18883985
N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
N-(4-ethoxyphenyl)-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191396
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908
2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18884002
N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3779792
2-(propanoylamino)-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23799076
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
2-[[2-(2-methylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012687
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4689868) is N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is RPRQCEKAPHFURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-2-27-17-10-8-16(9-11-17)25-21(26)20-18-6-3-7-19(18)28-22(20)24-14-15-5-4-12-23-13-15/h4-5,8-13,24H,2-3,6-7,14H2,1H3,(H,25,26).
What are the key properties of N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4689868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).