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

C22H18N4O2S — CID 137235703

IUPAC(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c2ccccc12
InChIInChI=1S/C22H18N4O2S/c1-28-18-12-11-15(13-7-3-4-8-14(13)18)20-23-17-10-6-5-9-16(17)19-21(27)24-22(29-2)25-26(19)20/h3-12,20H,1-2H3,(H,24,25,27)/t20-/m0/s1
InChIKeyPIVOWFBDWDNPAN-FQEVSTJZSA-N
MW402.48 g/mol
LogP2.35
Rot. Bonds2

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

(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235703) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235703
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c2ccccc12
InChIInChI=1S/C22H18N4O2S/c1-28-18-12-11-15(13-7-3-4-8-14(13)18)20-23-17-10-6-5-9-16(17)19-21(27)24-22(29-2)25-26(19)20/h3-12,20H,1-2H3,(H,24,25,27)/t20-/m0/s1
InChIKeyPIVOWFBDWDNPAN-FQEVSTJZSA-N
XLogP2.35
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235703) is (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c2ccccc12.
What is the InChIKey of (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PIVOWFBDWDNPAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-28-18-12-11-15(13-7-3-4-8-14(13)18)20-23-17-10-6-5-9-16(17)19-21(27)24-22(29-2)25-26(19)20/h3-12,20H,1-2H3,(H,24,25,27)/t20-/m0/s1.
What are the key properties of (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 402.48 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).