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

C14H17N3O4S2 — CID 3491521

IUPACethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2[nH]c(=S)n(CCNC(C)=O)c(=O)c2c1C
InChIInChI=1S/C14H17N3O4S2/c1-4-21-13(20)10-7(2)9-11(23-10)16-14(22)17(12(9)19)6-5-15-8(3)18/h4-6H2,1-3H3,(H,15,18)(H,16,22)
InChIKeyQQTWHYZXGZXGRK-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.74
Rot. Bonds5

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

ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3491521) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3491521
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Nameethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2[nH]c(=S)n(CCNC(C)=O)c(=O)c2c1C
InChIInChI=1S/C14H17N3O4S2/c1-4-21-13(20)10-7(2)9-11(23-10)16-14(22)17(12(9)19)6-5-15-8(3)18/h4-6H2,1-3H3,(H,15,18)(H,16,22)
InChIKeyQQTWHYZXGZXGRK-UHFFFAOYSA-N
XLogP1.74
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 3491521) is ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2[nH]c(=S)n(CCNC(C)=O)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QQTWHYZXGZXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-4-21-13(20)10-7(2)9-11(23-10)16-14(22)17(12(9)19)6-5-15-8(3)18/h4-6H2,1-3H3,(H,15,18)(H,16,22).
What are the key properties of ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-acetamidoethyl)-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3491521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).