ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C12H12F2N2O4S — CID 118011094

IUPACethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2[nH]c(=O)n(CC)c(=O)c2c1C(F)F
InChIInChI=1S/C12H12F2N2O4S/c1-3-16-10(17)6-5(8(13)14)7(11(18)20-4-2)21-9(6)15-12(16)19/h8H,3-4H2,1-2H3,(H,15,19)
InChIKeyBSSLUEZTXKVRTM-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.89
Rot. Bonds4

About ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118011094) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118011094
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Nameethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2[nH]c(=O)n(CC)c(=O)c2c1C(F)F
InChIInChI=1S/C12H12F2N2O4S/c1-3-16-10(17)6-5(8(13)14)7(11(18)20-4-2)21-9(6)15-12(16)19/h8H,3-4H2,1-2H3,(H,15,19)
InChIKeyBSSLUEZTXKVRTM-UHFFFAOYSA-N
XLogP1.89
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 118011094) is ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2[nH]c(=O)n(CC)c(=O)c2c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BSSLUEZTXKVRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c1-3-16-10(17)6-5(8(13)14)7(11(18)20-4-2)21-9(6)15-12(16)19/h8H,3-4H2,1-2H3,(H,15,19).
What are the key properties of ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118011094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).