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

C18H15BrN2O3S — CID 3367628

IUPACethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C=Cc3cccc(Br)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H15BrN2O3S/c1-3-24-18(23)15-10(2)14-16(22)20-13(21-17(14)25-15)8-7-11-5-4-6-12(19)9-11/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyANEBHKYALDKANN-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.40
Rot. Bonds4

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

ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3367628) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3367628
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Nameethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C=Cc3cccc(Br)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H15BrN2O3S/c1-3-24-18(23)15-10(2)14-16(22)20-13(21-17(14)25-15)8-7-11-5-4-6-12(19)9-11/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyANEBHKYALDKANN-UHFFFAOYSA-N
XLogP4.40
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602147
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602148
ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3953444
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
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602178
methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586649
methyl 5-methyl-4-oxo-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586661
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 3367628) is ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C=Cc3cccc(Br)c3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ANEBHKYALDKANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-3-24-18(23)15-10(2)14-16(22)20-13(21-17(14)25-15)8-7-11-5-4-6-12(19)9-11/h4-9H,3H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 419.30 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3367628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).