ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate

C14H13N5O4S2 — CID 55671284

IUPACethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1sc2ncn(C)c(=O)c2c1C
InChIInChI=1S/C14H13N5O4S2/c1-4-23-14(22)8-12(25-18-17-8)16-10(20)9-6(2)7-11(24-9)15-5-19(3)13(7)21/h5H,4H2,1-3H3,(H,16,20)
InChIKeyBGZIWWJAVMEKFX-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.58
Rot. Bonds4

About ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate

ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate (PubChem CID 55671284) has the molecular formula C14H13N5O4S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate
PubChem CID55671284
Molecular FormulaC14H13N5O4S2
Molecular Weight379.42 g/mol
Exact Mass379.04
IUPAC Nameethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1sc2ncn(C)c(=O)c2c1C
InChIInChI=1S/C14H13N5O4S2/c1-4-23-14(22)8-12(25-18-17-8)16-10(20)9-6(2)7-11(24-9)15-5-19(3)13(7)21/h5H,4H2,1-3H3,(H,16,20)
InChIKeyBGZIWWJAVMEKFX-UHFFFAOYSA-N
XLogP1.58
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate
CID 55642986
ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55413279
3,5-dimethyl-N-(2-methyl-6-propan-2-ylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26691237
N-(3-butoxypropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36844445
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18106835
ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55411800
3,5-dimethyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865272
3,5-dimethyl-4-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38197107
ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1078269
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989079
N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26587290
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate (CID 55671284) is ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)c1sc2ncn(C)c(=O)c2c1C.
What is the InChIKey of ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate?
The InChIKey is BGZIWWJAVMEKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S2/c1-4-23-14(22)8-12(25-18-17-8)16-10(20)9-6(2)7-11(24-9)15-5-19(3)13(7)21/h5H,4H2,1-3H3,(H,16,20).
What are the key properties of ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate?
ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55671284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).