ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H23N3O3S2 — CID 1005138

IUPACethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(CC)c(C)cc2C#N)sc2c1CCC2
InChIInChI=1S/C21H23N3O3S2/c1-4-15-12(3)9-13(10-22)19(23-15)28-11-17(25)24-20-18(21(26)27-5-2)14-7-6-8-16(14)29-20/h9H,4-8,11H2,1-3H3,(H,24,25)
InChIKeyWYTOBHMEPGXAEW-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.28
Rot. Bonds7

About ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1005138) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1005138
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Nameethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(CC)c(C)cc2C#N)sc2c1CCC2
InChIInChI=1S/C21H23N3O3S2/c1-4-15-12(3)9-13(10-22)19(23-15)28-11-17(25)24-20-18(21(26)27-5-2)14-7-6-8-16(14)29-20/h9H,4-8,11H2,1-3H3,(H,24,25)
InChIKeyWYTOBHMEPGXAEW-UHFFFAOYSA-N
XLogP4.28
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6469712
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2111085
ethyl 2-[[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135443196
ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2142928
ethyl 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 5044506
ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1034114
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493
ethyl 2-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23945389
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585
ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23764796
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 5209208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1005138) is ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(CC)c(C)cc2C#N)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is WYTOBHMEPGXAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-4-15-12(3)9-13(10-22)19(23-15)28-11-17(25)24-20-18(21(26)27-5-2)14-7-6-8-16(14)29-20/h9H,4-8,11H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1005138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).