2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate

C23H18N4O4S — CID 170742222

IUPAC2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate
SMILESCOc1cc(C#N)ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c1c(=O)[nH]c1ccsc21
InChIInChI=1S/C23H18N4O4S/c1-12-17(23(29)31-8-3-7-24)18(14-5-4-13(11-25)10-16(14)30-2)19-20(26-12)21-15(6-9-32-21)27-22(19)28/h4-6,9-10,18,26H,3,8H2,1-2H3,(H,27,28)
InChIKeyVPOPAJNJZHVTPS-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.76
Rot. Bonds5

About 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate

2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate (PubChem CID 170742222) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate
PubChem CID170742222
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate
SMILESCOc1cc(C#N)ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c1c(=O)[nH]c1ccsc21
InChIInChI=1S/C23H18N4O4S/c1-12-17(23(29)31-8-3-7-24)18(14-5-4-13(11-25)10-16(14)30-2)19-20(26-12)21-15(6-9-32-21)27-22(19)28/h4-6,9-10,18,26H,3,8H2,1-2H3,(H,27,28)
InChIKeyVPOPAJNJZHVTPS-UHFFFAOYSA-N
XLogP3.76
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate;methane
CID 171504445
4-[3-(5-cyano-3-methylpentanoyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-4-yl]-3-methoxybenzonitrile
CID 169246647
2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 176870998
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 169436770
(2,5-dioxopyrrolidin-1-yl) 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 177026815
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;ethane
CID 177026828
2-cyanoethyl 4-(4-amino-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
CID 146642322
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-N,N-bis(trimethylsilyl)-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 140801148
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;propanoic acid
CID 172970369
(4R)-4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[(1-methylcyclopropyl)methoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 156577422
methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 177026830
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 59349645

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate?
The IUPAC name of 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate (CID 170742222) is 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate.
What is the SMILES notation for 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate?
The canonical SMILES for 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate is COc1cc(C#N)ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c1c(=O)[nH]c1ccsc21.
What is the InChIKey of 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate?
The InChIKey is VPOPAJNJZHVTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-12-17(23(29)31-8-3-7-24)18(14-5-4-13(11-25)10-16(14)30-2)19-20(26-12)21-15(6-9-32-21)27-22(19)28/h4-6,9-10,18,26H,3,8H2,1-2H3,(H,27,28).
What are the key properties of 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate?
2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 6-(4-cyano-2-methoxyphenyl)-8-methyl-5-oxo-6,9-dihydro-4H-thieno[3,2-h][1,6]naphthyridine-7-carboxylate is sourced from PubChem (CID 170742222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).