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

C21H21N3O2S — CID 4689708

IUPACN-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC2
InChIInChI=1S/C21H21N3O2S/c1-26-17-9-3-2-8-16(17)24-20(25)19-15-7-4-10-18(15)27-21(19)23-13-14-6-5-11-22-12-14/h2-3,5-6,8-9,11-12,23H,4,7,10,13H2,1H3,(H,24,25)
InChIKeyFHJVAWDMPMIQTB-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.50
Rot. Bonds6

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

N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4689708) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4689708
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC2
InChIInChI=1S/C21H21N3O2S/c1-26-17-9-3-2-8-16(17)24-20(25)19-15-7-4-10-18(15)27-21(19)23-13-14-6-5-11-22-12-14/h2-3,5-6,8-9,11-12,23H,4,7,10,13H2,1H3,(H,24,25)
InChIKeyFHJVAWDMPMIQTB-UHFFFAOYSA-N
XLogP4.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.50
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

1-(5-(4-(2-(Diethylamino)ethoxy)phenyl)-3-(pyridin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 11648145
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836
2-((Phenoxyacetyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2181154
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3364511
N-(5-Chloro-2-methoxyphenyl)-6-methyl-2-{[(pyridin-3-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4119742
N-(2-methoxyphenyl)-2-methyl-5-oxo-6-(thiophen-2-ylmethyl)-1,6-naphthyridine-3-carboxamide
CID 16026688
N-(4-Ethoxyphenyl)-6-methyl-2-[(3-pyridylmethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4255600
N-{6-Tert-butyl-3-[(4-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-YL}pyridine-4-carboxamide
CID 4465270
N-(2-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093857
2-[(4-Methoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083188
N-{6-Tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-YL}pyridine-4-carboxamide
CID 2898563
N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 2899236

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4689708) is N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC2.
What is the InChIKey of N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is FHJVAWDMPMIQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-26-17-9-3-2-8-16(17)24-20(25)19-15-7-4-10-18(15)27-21(19)23-13-14-6-5-11-22-12-14/h2-3,5-6,8-9,11-12,23H,4,7,10,13H2,1H3,(H,24,25).
What are the key properties of N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4689708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).