10-bromo-3-ethylsulfanyl-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

C25H31BrN4OS — CID 136939404

IUPAC10-bromo-3-ethylsulfanyl-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
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC3C(=CCCC3(C)C)CC2C)C(=O)N1
InChIInChI=1S/C25H31BrN4OS/c1-5-32-24-28-23(31)21-18-12-16(26)8-9-20(18)27-22(30(21)29-24)17-13-19-15(11-14(17)2)7-6-10-25(19,3)4/h7-9,12,14,17,19,22H,5-6,10-11,13H2,1-4H3,(H,28,29,31)
InChIKeyCOWBAFGLVDHNRL-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.38
Rot. Bonds2

About 10-bromo-3-ethylsulfanyl-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

10-bromo-3-ethylsulfanyl-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 136939404) has the molecular formula C25H31BrN4OS and a molecular weight of 515.52 g/mol. Its IUPAC name is 10-bromo-3-ethylsulfanyl-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 Name10-bromo-3-ethylsulfanyl-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 CID136939404
Molecular FormulaC25H31BrN4OS
Molecular Weight515.52 g/mol
Exact Mass514.14
IUPAC Name10-bromo-3-ethylsulfanyl-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
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC3C(=CCCC3(C)C)CC2C)C(=O)N1
InChIInChI=1S/C25H31BrN4OS/c1-5-32-24-28-23(31)21-18-12-16(26)8-9-20(18)27-22(30(21)29-24)17-13-19-15(11-14(17)2)7-6-10-25(19,3)4/h7-9,12,14,17,19,22H,5-6,10-11,13H2,1-4H3,(H,28,29,31)
InChIKeyCOWBAFGLVDHNRL-UHFFFAOYSA-N
XLogP4.38
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.38
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 10-bromo-3-ethylsulfanyl-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 10-bromo-3-ethylsulfanyl-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 136939404) is 10-bromo-3-ethylsulfanyl-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 10-bromo-3-ethylsulfanyl-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 10-bromo-3-ethylsulfanyl-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 CCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC3C(=CCCC3(C)C)CC2C)C(=O)N1.
What is the InChIKey of 10-bromo-3-ethylsulfanyl-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 COWBAFGLVDHNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4OS/c1-5-32-24-28-23(31)21-18-12-16(26)8-9-20(18)27-22(30(21)29-24)17-13-19-15(11-14(17)2)7-6-10-25(19,3)4/h7-9,12,14,17,19,22H,5-6,10-11,13H2,1-4H3,(H,28,29,31).
What are the key properties of 10-bromo-3-ethylsulfanyl-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?
10-bromo-3-ethylsulfanyl-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 515.52 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-ethylsulfanyl-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 136939404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).