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

C17H17N3O4S2 — CID 7649593

IUPACethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@H](C)Sc3cccc[n+]3[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N3O4S2/c1-4-24-17(22)13-9(2)12-15(21)18-14(19-16(12)26-13)10(3)25-11-7-5-6-8-20(11)23/h5-8,10H,4H2,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyFDXNXGDCVPYINC-JTQLQIEISA-N
MW391.47 g/mol
LogP2.96
Rot. Bonds5

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

ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7649593) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7649593
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Nameethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@H](C)Sc3cccc[n+]3[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N3O4S2/c1-4-24-17(22)13-9(2)12-15(21)18-14(19-16(12)26-13)10(3)25-11-7-5-6-8-20(11)23/h5-8,10H,4H2,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyFDXNXGDCVPYINC-JTQLQIEISA-N
XLogP2.96
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24527844
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-[(1R)-1-(2,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784758
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-[(1R)-1-(3,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7542470
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 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427
ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247426
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-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24522691

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@H](C)Sc3cccc[n+]3[O-])[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FDXNXGDCVPYINC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-4-24-17(22)13-9(2)12-15(21)18-14(19-16(12)26-13)10(3)25-11-7-5-6-8-20(11)23/h5-8,10H,4H2,1-3H3,(H,18,19,21)/t10-/m0/s1.
What are the key properties of ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(1S)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7649593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).