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

C19H17N5O3S2 — CID 118712333

IUPACethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3nnc(Nc4ccccc4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-10(2)14-16(25)21-12(22-17(14)29-15)9-13-23-24-19(28-13)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyCMMDVKJWQSAZDF-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.66
Rot. Bonds6

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

ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118712333) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118712333
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Nameethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3nnc(Nc4ccccc4)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-10(2)14-16(25)21-12(22-17(14)29-15)9-13-23-24-19(28-13)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyCMMDVKJWQSAZDF-UHFFFAOYSA-N
XLogP3.66
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 118712333) is ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cc3nnc(Nc4ccccc4)s3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CMMDVKJWQSAZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-10(2)14-16(25)21-12(22-17(14)29-15)9-13-23-24-19(28-13)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118712333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).