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

C22H23N3O3S — CID 1322282

IUPACN-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2c(NCc3cccnc3)sc3c2CCC3)c1
InChIInChI=1S/C22H23N3O3S/c1-27-15-8-9-18(28-2)17(11-15)25-21(26)20-16-6-3-7-19(16)29-22(20)24-13-14-5-4-10-23-12-14/h4-5,8-12,24H,3,6-7,13H2,1-2H3,(H,25,26)
InChIKeyCEKZODOBPUMQEX-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.51
Rot. Bonds7

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

N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1322282) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1322282
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2c(NCc3cccnc3)sc3c2CCC3)c1
InChIInChI=1S/C22H23N3O3S/c1-27-15-8-9-18(28-2)17(11-15)25-21(26)20-16-6-3-7-19(16)29-22(20)24-13-14-5-4-10-23-12-14/h4-5,8-12,24H,3,6-7,13H2,1-2H3,(H,25,26)
InChIKeyCEKZODOBPUMQEX-UHFFFAOYSA-N
XLogP4.51
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]pyridine-3-carboxamide
CID 1172886
N-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 4882766
N-(2,5-dimethoxyphenyl)-2-[(3-fluorobenzyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1166842
3-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide
CID 1025299
N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 2899236
N-(5-Chloro-2-methoxyphenyl)-2-{[(pyridin-3-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3254099
N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1319170
N-(2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153351
N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3361303
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4689708
N-(2,5-dimethoxyphenyl)-6-methyl-2-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2917141

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 1322282) is N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(NCc3cccnc3)sc3c2CCC3)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is CEKZODOBPUMQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-27-15-8-9-18(28-2)17(11-15)25-21(26)20-16-6-3-7-19(16)29-22(20)24-13-14-5-4-10-23-12-14/h4-5,8-12,24H,3,6-7,13H2,1-2H3,(H,25,26).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1322282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).