ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate

C30H35N3O8S — CID 110169218

IUPACethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate
SMILESCCOC(=O)c1c(NC(=O)c2cn(CC(C)C)c3ccc(OC)nc3c2=O)sc(-c2ccc(OC)c(OC)c2)c1C.O
InChIInChI=1S/C30H33N3O7S.H2O/c1-8-40-30(36)24-17(4)27(18-9-11-21(37-5)22(13-18)38-6)41-29(24)32-28(35)19-15-33(14-16(2)3)20-10-12-23(39-7)31-25(20)26(19)34;/h9-13,15-16H,8,14H2,1-7H3,(H,32,35);1H2
InChIKeyXMKMRIZYKMCYCG-UHFFFAOYSA-N
MW597.69 g/mol
LogP4.72
Rot. Bonds10

About ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate

ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate (PubChem CID 110169218) has the molecular formula C30H35N3O8S and a molecular weight of 597.69 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate
PubChem CID110169218
Molecular FormulaC30H35N3O8S
Molecular Weight597.69 g/mol
Exact Mass597.21
IUPAC Nameethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate
SMILESCCOC(=O)c1c(NC(=O)c2cn(CC(C)C)c3ccc(OC)nc3c2=O)sc(-c2ccc(OC)c(OC)c2)c1C.O
InChIInChI=1S/C30H33N3O7S.H2O/c1-8-40-30(36)24-17(4)27(18-9-11-21(37-5)22(13-18)38-6)41-29(24)32-28(35)19-15-33(14-16(2)3)20-10-12-23(39-7)31-25(20)26(19)34;/h9-13,15-16H,8,14H2,1-7H3,(H,32,35);1H2
InChIKeyXMKMRIZYKMCYCG-UHFFFAOYSA-N
XLogP4.72
TPSA149.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate with MolForge

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Related Compounds

ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 154637852
ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 17252932
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
CID 19224458
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl 5-carbamoyl-2-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19730991
ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate
CID 4863754
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
ethyl 2-[(6-methoxypyridine-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 134056648
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 2946707
ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate
CID 155675713

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate?
The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate (CID 110169218) is ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate.
What is the SMILES notation for ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate?
The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate is CCOC(=O)c1c(NC(=O)c2cn(CC(C)C)c3ccc(OC)nc3c2=O)sc(-c2ccc(OC)c(OC)c2)c1C.O.
What is the InChIKey of ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate?
The InChIKey is XMKMRIZYKMCYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7S.H2O/c1-8-40-30(36)24-17(4)27(18-9-11-21(37-5)22(13-18)38-6)41-29(24)32-28(35)19-15-33(14-16(2)3)20-10-12-23(39-7)31-25(20)26(19)34;/h9-13,15-16H,8,14H2,1-7H3,(H,32,35);1H2.
What are the key properties of ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate?
ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate has a molecular weight of 597.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate is sourced from PubChem (CID 110169218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).