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

C21H22N4OS2 — CID 136938950

IUPAC3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C21H22N4OS2/c1-2-3-6-13-28-21-23-20(26)19-16-9-4-5-10-17(16)22-18(25(19)24-21)12-11-15-8-7-14-27-15/h4-5,7-12,14,18H,2-3,6,13H2,1H3,(H,23,24,26)/b12-11+
InChIKeyBPCHKDXBJHHBID-VAWYXSNFSA-N
MW410.57 g/mol
LogP3.16
Rot. Bonds6

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

3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938950) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938950
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C21H22N4OS2/c1-2-3-6-13-28-21-23-20(26)19-16-9-4-5-10-17(16)22-18(25(19)24-21)12-11-15-8-7-14-27-15/h4-5,7-12,14,18H,2-3,6,13H2,1H3,(H,23,24,26)/b12-11+
InChIKeyBPCHKDXBJHHBID-VAWYXSNFSA-N
XLogP3.16
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938950) is 3-pentylsulfanyl-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 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2/C=C/c2cccs2)C(=O)N1.
What is the InChIKey of 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BPCHKDXBJHHBID-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-2-3-6-13-28-21-23-20(26)19-16-9-4-5-10-17(16)22-18(25(19)24-21)12-11-15-8-7-14-27-15/h4-5,7-12,14,18H,2-3,6,13H2,1H3,(H,23,24,26)/b12-11+.
What are the key properties of 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 410.57 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).