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

C23H24N4O3S2 — CID 660358

IUPACethyl 4-cyano-5-[[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C
InChIInChI=1S/C23H24N4O3S2/c1-3-30-23(29)20-14(2)17(12-25)22(32-20)27-19(28)13-31-21-16(11-24)10-15-8-6-4-5-7-9-18(15)26-21/h10H,3-9,13H2,1-2H3,(H,27,28)
InChIKeyFJGFNKXGFDFUNI-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.76
Rot. Bonds6

About 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

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 (PubChem CID 660358) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID660358
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Nameethyl 4-cyano-5-[[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C
InChIInChI=1S/C23H24N4O3S2/c1-3-30-23(29)20-14(2)17(12-25)22(32-20)27-19(28)13-31-21-16(11-24)10-15-8-6-4-5-7-9-18(15)26-21/h10H,3-9,13H2,1-2H3,(H,27,28)
InChIKeyFJGFNKXGFDFUNI-UHFFFAOYSA-N
XLogP4.76
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-({[(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 4-[({[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 4146227
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-6-phenyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2229882
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 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 2-[[2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1005126
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 4-cyano-5-[[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C.
What is the InChIKey of 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?
The InChIKey is FJGFNKXGFDFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-3-30-23(29)20-14(2)17(12-25)22(32-20)27-19(28)13-31-21-16(11-24)10-15-8-6-4-5-7-9-18(15)26-21/h10H,3-9,13H2,1-2H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 468.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 660358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).