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

C22H23N3O3S — CID 1319170

IUPACN-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2c(NCc3ccncc3)sc3c2CCC3)c1
InChIInChI=1S/C22H23N3O3S/c1-27-15-6-7-18(28-2)17(12-15)25-21(26)20-16-4-3-5-19(16)29-22(20)24-13-14-8-10-23-11-9-14/h6-12,24H,3-5,13H2,1-2H3,(H,25,26)
InChIKeyWRCNITZISDVDPB-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.51
Rot. Bonds7

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

N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1319170) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1319170
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2c(NCc3ccncc3)sc3c2CCC3)c1
InChIInChI=1S/C22H23N3O3S/c1-27-15-6-7-18(28-2)17(12-15)25-21(26)20-16-4-3-5-19(16)29-22(20)24-13-14-8-10-23-11-9-14/h6-12,24H,3-5,13H2,1-2H3,(H,25,26)
InChIKeyWRCNITZISDVDPB-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-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2254537
N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3148525
N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3261635
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908
(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 28695044
N-(2,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183793
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849
N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 991401
N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5171775
(6R)-2-acetamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1234953

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 1319170) is N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(NCc3ccncc3)sc3c2CCC3)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is WRCNITZISDVDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-27-15-6-7-18(28-2)17(12-15)25-21(26)20-16-4-3-5-19(16)29-22(20)24-13-14-8-10-23-11-9-14/h6-12,24H,3-5,13H2,1-2H3,(H,25,26).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(2,5-dimethoxyphenyl)-2-(pyridin-4-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-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1319170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).