ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H19N5O3S2 — CID 4819621

IUPACethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)Sc3nncn3-c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N5O3S2/c1-4-28-19(27)15-11(2)14-17(26)22-16(23-18(14)30-15)12(3)29-20-24-21-10-25(20)13-8-6-5-7-9-13/h5-10,12H,4H2,1-3H3,(H,22,23,26)
InChIKeyUFLBTMGNGXEFHE-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.90
Rot. Bonds6

About ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4819621) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4819621
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Nameethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)Sc3nncn3-c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N5O3S2/c1-4-28-19(27)15-11(2)14-17(26)22-16(23-18(14)30-15)12(3)29-20-24-21-10-25(20)13-8-6-5-7-9-13/h5-10,12H,4H2,1-3H3,(H,22,23,26)
InChIKeyUFLBTMGNGXEFHE-UHFFFAOYSA-N
XLogP3.90
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24527844
ethyl 5-methyl-2-[1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4819638
ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7766339
ethyl 2-[(1R)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7766337
ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7649593
ethyl 2-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24522691
ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7756605
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27282894
ethyl 2-[(1R)-1-(3,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7542470
ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784758
ethyl 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 4819621) is ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)Sc3nncn3-c3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UFLBTMGNGXEFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-4-28-19(27)15-11(2)14-17(26)22-16(23-18(14)30-15)12(3)29-20-24-21-10-25(20)13-8-6-5-7-9-13/h5-10,12H,4H2,1-3H3,(H,22,23,26).
What are the key properties of ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 441.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4819621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).