ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H17ClN2O3S2 — CID 7766339

IUPACethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@H](C)Sc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17ClN2O3S2/c1-4-24-18(23)14-9(2)13-16(22)20-15(21-17(13)26-14)10(3)25-12-7-5-11(19)6-8-12/h5-8,10H,4H2,1-3H3,(H,20,21,22)/t10-/m0/s1
InChIKeyRZAYHWYXAJXVSO-JTQLQIEISA-N
MW408.93 g/mol
LogP4.98
Rot. Bonds5

About ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7766339) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7766339
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Nameethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@H](C)Sc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17ClN2O3S2/c1-4-24-18(23)14-9(2)13-16(22)20-15(21-17(13)26-14)10(3)25-12-7-5-11(19)6-8-12/h5-8,10H,4H2,1-3H3,(H,20,21,22)/t10-/m0/s1
InChIKeyRZAYHWYXAJXVSO-JTQLQIEISA-N
XLogP4.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1R)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7766337
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 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24527844
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-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7756605
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 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
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18777666
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 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7766339) is ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@H](C)Sc3ccc(Cl)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RZAYHWYXAJXVSO-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-4-24-18(23)14-9(2)13-16(22)20-15(21-17(13)26-14)10(3)25-12-7-5-11(19)6-8-12/h5-8,10H,4H2,1-3H3,(H,20,21,22)/t10-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 408.93 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7766339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).