3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H32N4OS — CID 136939207

IUPAC3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2C2CC3C(=CCCC3(C)C)CC2C)C(=O)N1
InChIInChI=1S/C26H32N4OS/c1-5-13-32-25-28-24(31)22-18-10-6-7-11-21(18)27-23(30(22)29-25)19-15-20-17(14-16(19)2)9-8-12-26(20,3)4/h5-7,9-11,16,19-20,23H,1,8,12-15H2,2-4H3,(H,28,29,31)
InChIKeySVVBXYLFMRGXKW-UHFFFAOYSA-N
MW448.64 g/mol
LogP3.78
Rot. Bonds3

About 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939207) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939207
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2C2CC3C(=CCCC3(C)C)CC2C)C(=O)N1
InChIInChI=1S/C26H32N4OS/c1-5-13-32-25-28-24(31)22-18-10-6-7-11-21(18)27-23(30(22)29-25)19-15-20-17(14-16(19)2)9-8-12-26(20,3)4/h5-7,9-11,16,19-20,23H,1,8,12-15H2,2-4H3,(H,28,29,31)
InChIKeySVVBXYLFMRGXKW-UHFFFAOYSA-N
XLogP3.78
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939207) is 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2C2CC3C(=CCCC3(C)C)CC2C)C(=O)N1.
What is the InChIKey of 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SVVBXYLFMRGXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-5-13-32-25-28-24(31)22-18-10-6-7-11-21(18)27-23(30(22)29-25)19-15-20-17(14-16(19)2)9-8-12-26(20,3)4/h5-7,9-11,16,19-20,23H,1,8,12-15H2,2-4H3,(H,28,29,31).
What are the key properties of 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 448.64 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).