(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate

C16H13N5O3S — CID 8835489

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccccc2C(=O)c2cccs2)n1
InChIInChI=1S/C16H13N5O3S/c17-15-19-12(20-16(18)21-15)8-24-14(23)10-5-2-1-4-9(10)13(22)11-6-3-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21)
InChIKeyWJAPSDDOCRMLET-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.69
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate (PubChem CID 8835489) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate
PubChem CID8835489
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccccc2C(=O)c2cccs2)n1
InChIInChI=1S/C16H13N5O3S/c17-15-19-12(20-16(18)21-15)8-24-14(23)10-5-2-1-4-9(10)13(22)11-6-3-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21)
InChIKeyWJAPSDDOCRMLET-UHFFFAOYSA-N
XLogP1.69
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 8601845
3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
CID 11960620
(5-methyl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 9063187
(2-methoxy-2-oxoethyl) 2-(thiophene-2-carbonyl)benzoate
CID 18151557
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46811947
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 18145180
2-(2-nitrosophenyl)ethyl 2-(thiophene-2-carbonyl)benzoate
CID 89147756
4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
CID 46811990
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46812034
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 154794211
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 18202620
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 40862194

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate (CID 8835489) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate is Nc1nc(N)nc(COC(=O)c2ccccc2C(=O)c2cccs2)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is WJAPSDDOCRMLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c17-15-19-12(20-16(18)21-15)8-24-14(23)10-5-2-1-4-9(10)13(22)11-6-3-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 355.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 8835489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).