(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate

C17H14N4O3S — CID 7631664

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3cc4ccccc4[nH]3)nc2s1
InChIInChI=1S/C17H14N4O3S/c1-2-14-20-21-15(22)8-11(18-17(21)25-14)9-24-16(23)13-7-10-5-3-4-6-12(10)19-13/h3-8,19H,2,9H2,1H3
InChIKeyUIKRFXLCNPAZFB-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.55
Rot. Bonds4

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate (PubChem CID 7631664) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
PubChem CID7631664
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3cc4ccccc4[nH]3)nc2s1
InChIInChI=1S/C17H14N4O3S/c1-2-14-20-21-15(22)8-11(18-17(21)25-14)9-24-16(23)13-7-10-5-3-4-6-12(10)19-13/h3-8,19H,2,9H2,1H3
InChIKeyUIKRFXLCNPAZFB-UHFFFAOYSA-N
XLogP2.55
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate (CID 7631664) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate is CCc1nn2c(=O)cc(COC(=O)c3cc4ccccc4[nH]3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate?
The InChIKey is UIKRFXLCNPAZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-2-14-20-21-15(22)8-11(18-17(21)25-14)9-24-16(23)13-7-10-5-3-4-6-12(10)19-13/h3-8,19H,2,9H2,1H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate is sourced from PubChem (CID 7631664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).