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

C20H21N3O3S2 — CID 1005126

IUPACethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc2c1CCC2
InChIInChI=1S/C20H21N3O3S2/c1-4-26-20(25)17-13-6-5-7-15(13)28-19(17)23-16(24)10-27-18-14(9-21)11(2)8-12(3)22-18/h8H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyVFTVXOHXGHVPKG-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.03
Rot. Bonds6

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

ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1005126) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1005126
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Nameethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc2c1CCC2
InChIInChI=1S/C20H21N3O3S2/c1-4-26-20(25)17-13-6-5-7-15(13)28-19(17)23-16(24)10-27-18-14(9-21)11(2)8-12(3)22-18/h8H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyVFTVXOHXGHVPKG-UHFFFAOYSA-N
XLogP4.03
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

5-Acetyl-2-[2-(3-cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
CID 656126
Ethyl 4-cyano-5-[[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 660358
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
Ethyl 4-cyano-5-({[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}amino)-3-methylthiophene-2-carboxylate
CID 1772736
ethyl 4-cyano-5-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 1773461
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 2-[[2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2241255
ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1039189
methyl 2-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1037969
Ethyl 2-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 1936804
Ethyl 2-({[(4-methylquinolin-2-yl)sulfanyl]acetyl}amino)-4-phenylthiophene-3-carboxylate
CID 1586932
Ethyl 2-(2-((3-cyano-4,6-dimethylpyridin-2-yl)thio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 2241140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1005126) is ethyl 2-[[2-[(3-cyano-4,6-dimethyl-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-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is VFTVXOHXGHVPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-4-26-20(25)17-13-6-5-7-15(13)28-19(17)23-16(24)10-27-18-14(9-21)11(2)8-12(3)22-18/h8H,4-7,10H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.03, 6 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-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1005126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).