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

C18H16F2N2O3S2 — CID 8784758

IUPACethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@@H](C)Sc3ccc(F)cc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C18H16F2N2O3S2/c1-4-25-18(24)14-8(2)13-16(23)21-15(22-17(13)27-14)9(3)26-12-6-5-10(19)7-11(12)20/h5-7,9H,4H2,1-3H3,(H,21,22,23)/t9-/m1/s1
InChIKeyGYKMIVSIMHANCV-SECBINFHSA-N
MW410.47 g/mol
LogP4.60
Rot. Bonds5

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

ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8784758) has the molecular formula C18H16F2N2O3S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8784758
Molecular FormulaC18H16F2N2O3S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Nameethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@@H](C)Sc3ccc(F)cc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C18H16F2N2O3S2/c1-4-25-18(24)14-8(2)13-16(23)21-15(22-17(13)27-14)9(3)26-12-6-5-10(19)7-11(12)20/h5-7,9H,4H2,1-3H3,(H,21,22,23)/t9-/m1/s1
InChIKeyGYKMIVSIMHANCV-SECBINFHSA-N
XLogP4.60
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1R)-1-(3,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7542470
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 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-[(1S)-1-(4-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7374659
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 2-[(1R)-1-(3,5-dimethylbenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932891
ethyl 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69074958

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8784758) is ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@@H](C)Sc3ccc(F)cc3F)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GYKMIVSIMHANCV-SECBINFHSA-N. The full InChI is InChI=1S/C18H16F2N2O3S2/c1-4-25-18(24)14-8(2)13-16(23)21-15(22-17(13)27-14)9(3)26-12-6-5-10(19)7-11(12)20/h5-7,9H,4H2,1-3H3,(H,21,22,23)/t9-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8784758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).