(6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C16H14N4O2S — CID 137235537

IUPAC(6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccco2)C(=O)N1
InChIInChI=1S/C16H14N4O2S/c1-2-23-16-18-15(21)13-10-6-3-4-7-11(10)17-14(20(13)19-16)12-8-5-9-22-12/h3-9,14H,2H2,1H3,(H,18,19,21)/t14-/m0/s1
InChIKeyYFGDORPCPOKEEB-AWEZNQCLSA-N
MW326.38 g/mol
LogP1.18
Rot. Bonds2

About (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235537) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235537
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name(6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccco2)C(=O)N1
InChIInChI=1S/C16H14N4O2S/c1-2-23-16-18-15(21)13-10-6-3-4-7-11(10)17-14(20(13)19-16)12-8-5-9-22-12/h3-9,14H,2H2,1H3,(H,18,19,21)/t14-/m0/s1
InChIKeyYFGDORPCPOKEEB-AWEZNQCLSA-N
XLogP1.18
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235537) is (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccco2)C(=O)N1.
What is the InChIKey of (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YFGDORPCPOKEEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-2-23-16-18-15(21)13-10-6-3-4-7-11(10)17-14(20(13)19-16)12-8-5-9-22-12/h3-9,14H,2H2,1H3,(H,18,19,21)/t14-/m0/s1.
What are the key properties of (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 326.38 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).