methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H16N2O3S — CID 8586649

IUPACmethyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(/C=C/c3cccc4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C21H16N2O3S/c1-12-17-19(24)22-16(23-20(17)27-18(12)21(25)26-2)11-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-11H,1-2H3,(H,22,23,24)/b11-10+
InChIKeyPCBBYQDBMYFGKC-ZHACJKMWSA-N
MW376.44 g/mol
LogP4.40
Rot. Bonds3

About methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8586649) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8586649
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Namemethyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(/C=C/c3cccc4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C21H16N2O3S/c1-12-17-19(24)22-16(23-20(17)27-18(12)21(25)26-2)11-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-11H,1-2H3,(H,22,23,24)/b11-10+
InChIKeyPCBBYQDBMYFGKC-ZHACJKMWSA-N
XLogP4.40
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

5,6-dimethyl-2-[(E)-2-naphthalen-1-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8853237
ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7912614
methyl 5-methyl-4-oxo-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586661
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3367628
methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586674
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602161
5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 22830092
5-methyl-4-oxo-2-[(E)-2-pyridin-2-ylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304771
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602160
ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602204

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8586649) is methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(/C=C/c3cccc4ccccc34)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PCBBYQDBMYFGKC-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-12-17-19(24)22-16(23-20(17)27-18(12)21(25)26-2)11-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-11H,1-2H3,(H,22,23,24)/b11-10+.
What are the key properties of methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8586649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).