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

C24H22N4O2S — CID 137235534

IUPAC(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc2ccccc2c1[C@H]1N=c2ccccc2=C2C(=O)NC(SCC)=NN21
InChIInChI=1S/C24H22N4O2S/c1-3-30-19-14-13-15-9-5-6-10-16(15)20(19)22-25-18-12-8-7-11-17(18)21-23(29)26-24(31-4-2)27-28(21)22/h5-14,22H,3-4H2,1-2H3,(H,26,27,29)/t22-/m0/s1
InChIKeyVVMRMWFHJFRELZ-QFIPXVFZSA-N
MW430.53 g/mol
LogP3.13
Rot. Bonds4

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

(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235534) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235534
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc2ccccc2c1[C@H]1N=c2ccccc2=C2C(=O)NC(SCC)=NN21
InChIInChI=1S/C24H22N4O2S/c1-3-30-19-14-13-15-9-5-6-10-16(15)20(19)22-25-18-12-8-7-11-17(18)21-23(29)26-24(31-4-2)27-28(21)22/h5-14,22H,3-4H2,1-2H3,(H,26,27,29)/t22-/m0/s1
InChIKeyVVMRMWFHJFRELZ-QFIPXVFZSA-N
XLogP3.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235534) is (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc2ccccc2c1[C@H]1N=c2ccccc2=C2C(=O)NC(SCC)=NN21.
What is the InChIKey of (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VVMRMWFHJFRELZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-3-30-19-14-13-15-9-5-6-10-16(15)20(19)22-25-18-12-8-7-11-17(18)21-23(29)26-24(31-4-2)27-28(21)22/h5-14,22H,3-4H2,1-2H3,(H,26,27,29)/t22-/m0/s1.
What are the key properties of (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 430.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).