(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H20N4OS2 — CID 137237636

IUPAC(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C20H20N4OS2/c1-2-3-12-27-20-22-19(25)18-15-8-4-5-9-16(15)21-17(24(18)23-20)11-10-14-7-6-13-26-14/h4-11,13,17H,2-3,12H2,1H3,(H,22,23,25)/b11-10+/t17-/m1/s1
InChIKeyCZYGEAKQKVCVLQ-SXSDINLZSA-N
MW396.54 g/mol
LogP2.77
Rot. Bonds5

About (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237636) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237636
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C20H20N4OS2/c1-2-3-12-27-20-22-19(25)18-15-8-4-5-9-16(15)21-17(24(18)23-20)11-10-14-7-6-13-26-14/h4-11,13,17H,2-3,12H2,1H3,(H,22,23,25)/b11-10+/t17-/m1/s1
InChIKeyCZYGEAKQKVCVLQ-SXSDINLZSA-N
XLogP2.77
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237793
3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940894
(6S)-3-butylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236751
3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939397
(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237669
(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237912
(6R)-3-ethylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235508
(6S)-3-butylsulfanyl-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237738
(6S)-3-butylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236691
(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236506
(6R)-6-(3-methylthiophen-2-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237626
6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940976

Frequently Asked Questions

What is the IUPAC name of (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237636) is (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@H]2/C=C/c2cccs2)C(=O)N1.
What is the InChIKey of (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CZYGEAKQKVCVLQ-SXSDINLZSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-2-3-12-27-20-22-19(25)18-15-8-4-5-9-16(15)21-17(24(18)23-20)11-10-14-7-6-13-26-14/h4-11,13,17H,2-3,12H2,1H3,(H,22,23,25)/b11-10+/t17-/m1/s1.
What are the key properties of (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 396.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).