(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H24N4O3S — CID 137237641

IUPAC(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(OCC)c(OC)c2)C(=O)N1
InChIInChI=1S/C22H24N4O3S/c1-4-12-30-22-24-21(27)19-15-8-6-7-9-16(15)23-20(26(19)25-22)14-10-11-17(29-5-2)18(13-14)28-3/h6-11,13,20H,4-5,12H2,1-3H3,(H,24,25,27)/t20-/m0/s1
InChIKeyDLAOHUPLIIOGIE-FQEVSTJZSA-N
MW424.53 g/mol
LogP2.38
Rot. Bonds6

About (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237641) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237641
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(OCC)c(OC)c2)C(=O)N1
InChIInChI=1S/C22H24N4O3S/c1-4-12-30-22-24-21(27)19-15-8-6-7-9-16(15)23-20(26(19)25-22)14-10-11-17(29-5-2)18(13-14)28-3/h6-11,13,20H,4-5,12H2,1-3H3,(H,24,25,27)/t20-/m0/s1
InChIKeyDLAOHUPLIIOGIE-FQEVSTJZSA-N
XLogP2.38
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237217
(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236853
3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940861
(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236115
(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236116
(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235924
3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940717
(6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237324
(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237750
6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940951
(6S)-3-butylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236691
6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940931

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237641) is (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(OCC)c(OC)c2)C(=O)N1.
What is the InChIKey of (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DLAOHUPLIIOGIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-12-30-22-24-21(27)19-15-8-6-7-9-16(15)23-20(26(19)25-22)14-10-11-17(29-5-2)18(13-14)28-3/h6-11,13,20H,4-5,12H2,1-3H3,(H,24,25,27)/t20-/m0/s1.
What are the key properties of (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 424.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).