ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate

C16H17N5O4S2 — CID 55642986

IUPACethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)CCn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H17N5O4S2/c1-4-25-16(24)12-14(27-20-19-12)18-10(22)5-6-21-7-17-13-11(15(21)23)8(2)9(3)26-13/h7H,4-6H2,1-3H3,(H,18,22)
InChIKeyVWBKHODWMTYQJH-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.13
Rot. Bonds6

About ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate

ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate (PubChem CID 55642986) has the molecular formula C16H17N5O4S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate
PubChem CID55642986
Molecular FormulaC16H17N5O4S2
Molecular Weight407.48 g/mol
Exact Mass407.07
IUPAC Nameethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)CCn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H17N5O4S2/c1-4-25-16(24)12-14(27-20-19-12)18-10(22)5-6-21-7-17-13-11(15(21)23)8(2)9(3)26-13/h7H,4-6H2,1-3H3,(H,18,22)
InChIKeyVWBKHODWMTYQJH-UHFFFAOYSA-N
XLogP2.13
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]thiadiazole-4-carboxylate
CID 55671104
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate
CID 55671284
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 16616378
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4809206
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
CID 24684276
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate (CID 55642986) is ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)CCn1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate?
The InChIKey is VWBKHODWMTYQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S2/c1-4-25-16(24)12-14(27-20-19-12)18-10(22)5-6-21-7-17-13-11(15(21)23)8(2)9(3)26-13/h7H,4-6H2,1-3H3,(H,18,22).
What are the key properties of ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate?
ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55642986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).