ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H22N2O4S — CID 3953444

IUPACethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(C=Cc2nc3sc(C(=O)OCC)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-12-27-15-9-6-14(7-10-15)8-11-16-22-19(24)17-13(3)18(21(25)26-5-2)28-20(17)23-16/h6-11H,4-5,12H2,1-3H3,(H,22,23,24)
InChIKeyOXSUJXRVTQNGNI-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.43
Rot. Bonds7

About ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3953444) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3953444
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(C=Cc2nc3sc(C(=O)OCC)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-12-27-15-9-6-14(7-10-15)8-11-16-22-19(24)17-13(3)18(21(25)26-5-2)28-20(17)23-16/h6-11H,4-5,12H2,1-3H3,(H,22,23,24)
InChIKeyOXSUJXRVTQNGNI-UHFFFAOYSA-N
XLogP4.43
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3367628
2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602244
ethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4236439
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
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602142
2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602139
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 3953444) is ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCCOc1ccc(C=Cc2nc3sc(C(=O)OCC)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OXSUJXRVTQNGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-12-27-15-9-6-14(7-10-15)8-11-16-22-19(24)17-13(3)18(21(25)26-5-2)28-20(17)23-16/h6-11H,4-5,12H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3953444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).