ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate

C23H26N4O4S — CID 1301937

IUPACethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
SMILESCCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2
InChIInChI=1S/C23H26N4O4S/c1-4-27-11-10-19-18(13-27)21(23(29)31-5-2)17(12-24)22(26-19)32-14-20(28)25-15-6-8-16(30-3)9-7-15/h6-9H,4-5,10-11,13-14H2,1-3H3,(H,25,28)
InChIKeyRDTMUNNWUHQQAT-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.25
Rot. Bonds8

About ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate

ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate (PubChem CID 1301937) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
PubChem CID1301937
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Nameethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
SMILESCCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2
InChIInChI=1S/C23H26N4O4S/c1-4-27-11-10-19-18(13-27)21(23(29)31-5-2)17(12-24)22(26-19)32-14-20(28)25-15-6-8-16(30-3)9-7-15/h6-9H,4-5,10-11,13-14H2,1-3H3,(H,25,28)
InChIKeyRDTMUNNWUHQQAT-UHFFFAOYSA-N
XLogP3.25
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate with MolForge

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Related Compounds

2-[(3-cyano-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 644695
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 645967
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1541053
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1541055
3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 983953
6-[(2-amino-2-oxoethyl)thio]-5-cyano-4-(4-methoxyphenyl)-2-methyl-N-phenylnicotinamide
CID 1119224
2-[(3-cyano-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2192689
2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4325647
3-((3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl)thio)-N-(4-methoxyphenyl)propanamide
CID 16876174
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 999185

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate (CID 1301937) is ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate is CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2.
What is the InChIKey of ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
The InChIKey is RDTMUNNWUHQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-27-11-10-19-18(13-27)21(23(29)31-5-2)17(12-24)22(26-19)32-14-20(28)25-15-6-8-16(30-3)9-7-15/h6-9H,4-5,10-11,13-14H2,1-3H3,(H,25,28).
What are the key properties of ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-ethyl-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate is sourced from PubChem (CID 1301937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).