2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid

C13H14N2O7S2 — CID 2077652

IUPAC2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid
SMILESCCOC(=O)c1sc2nc(CS(=O)(=O)CC(=O)O)[nH]c(=O)c2c1C
InChIInChI=1S/C13H14N2O7S2/c1-3-22-13(19)10-6(2)9-11(18)14-7(15-12(9)23-10)4-24(20,21)5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyCBRVVMSHCCIUTQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.47
Rot. Bonds6

About 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid

2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid (PubChem CID 2077652) has the molecular formula C13H14N2O7S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid
PubChem CID2077652
Molecular FormulaC13H14N2O7S2
Molecular Weight374.40 g/mol
Exact Mass374.02
IUPAC Name2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid
SMILESCCOC(=O)c1sc2nc(CS(=O)(=O)CC(=O)O)[nH]c(=O)c2c1C
InChIInChI=1S/C13H14N2O7S2/c1-3-22-13(19)10-6(2)9-11(18)14-7(15-12(9)23-10)4-24(20,21)5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyCBRVVMSHCCIUTQ-UHFFFAOYSA-N
XLogP0.47
TPSA143.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid with MolForge

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Related Compounds

2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetate
CID 2077651
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 167768143
ethyl 5-methyl-2-[(4-methylpyridin-1-ium-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8827175
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69074958
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
ethyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195438

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid (CID 2077652) is 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid is CCOC(=O)c1sc2nc(CS(=O)(=O)CC(=O)O)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid?
The InChIKey is CBRVVMSHCCIUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7S2/c1-3-22-13(19)10-6(2)9-11(18)14-7(15-12(9)23-10)4-24(20,21)5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid?
2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid has a molecular weight of 374.40 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid is sourced from PubChem (CID 2077652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).