ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C19H21N3O3S2 — CID 2241140

IUPACethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C)c1C
InChIInChI=1S/C19H21N3O3S2/c1-6-25-19(24)16-12(4)13(5)27-18(16)22-15(23)9-26-17-14(8-20)10(2)7-11(3)21-17/h7H,6,9H2,1-5H3,(H,22,23)
InChIKeyPUGKNKUDNONTIO-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.16
Rot. Bonds6

About ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2241140) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2241140
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C)c1C
InChIInChI=1S/C19H21N3O3S2/c1-6-25-19(24)16-12(4)13(5)27-18(16)22-15(23)9-26-17-14(8-20)10(2)7-11(3)21-17/h7H,6,9H2,1-5H3,(H,22,23)
InChIKeyPUGKNKUDNONTIO-UHFFFAOYSA-N
XLogP4.16
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-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
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 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 2004038
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 4-cyano-3-methyl-5-(2-(2-pyridylthio)acetylamino)thiophene-2-carboxylate
CID 1086351
Ethyl 2-(2-(benzo[d]thiazol-2-ylthio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1581961
Ethyl 3-cyano-6-methyl-2-({2-[(2-thienylcarbonyl)amino]phenyl}thio)isonicotinate
CID 2746311
Ethyl 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8267655
Ethyl 5-cyano-6-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
CID 16305762
ethyl 2-[[2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1005126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2241140) is ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PUGKNKUDNONTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-6-25-19(24)16-12(4)13(5)27-18(16)22-15(23)9-26-17-14(8-20)10(2)7-11(3)21-17/h7H,6,9H2,1-5H3,(H,22,23).
What are the key properties of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.16, 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]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).