ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H23N3O4S2 — CID 2392604

IUPACethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)sc2c1CCCC2
InChIInChI=1S/C23H23N3O4S2/c1-2-30-23(29)20-14-6-3-4-9-18(14)32-22(20)26-19(28)12-31-21-13(11-24)10-15-16(25-21)7-5-8-17(15)27/h10H,2-9,12H2,1H3,(H,26,28)
InChIKeyDTADEXQMGCXARQ-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.32
Rot. Bonds6

About ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2392604) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2392604
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Nameethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)sc2c1CCCC2
InChIInChI=1S/C23H23N3O4S2/c1-2-30-23(29)20-14-6-3-4-9-18(14)32-22(20)26-19(28)12-31-21-13(11-24)10-15-16(25-21)7-5-8-17(15)27/h10H,2-9,12H2,1H3,(H,26,28)
InChIKeyDTADEXQMGCXARQ-UHFFFAOYSA-N
XLogP4.32
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-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-[[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-(4-chlorophenyl)-2-[[2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241253
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-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3853929
Ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2241340
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-({[(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
Ethyl 2-{2-[(4-methylquinolin-2-YL)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxylate
CID 2241343
Ethyl 6-methyl-2-[2-(quinolin-2-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3690225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2392604) is ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DTADEXQMGCXARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-2-30-23(29)20-14-6-3-4-9-18(14)32-22(20)26-19(28)12-31-21-13(11-24)10-15-16(25-21)7-5-8-17(15)27/h10H,2-9,12H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2392604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).