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

C19H18N4OS2 — CID 137237793

IUPAC(6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C19H18N4OS2/c1-2-11-26-19-21-18(24)17-14-7-3-4-8-15(14)20-16(23(17)22-19)10-9-13-6-5-12-25-13/h3-10,12,16H,2,11H2,1H3,(H,21,22,24)/b10-9+/t16-/m0/s1
InChIKeyNWFNXJBWKUDMQZ-SCOAYWHSSA-N
MW382.51 g/mol
LogP2.38
Rot. Bonds4

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

(6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237793) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237793
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name(6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C19H18N4OS2/c1-2-11-26-19-21-18(24)17-14-7-3-4-8-15(14)20-16(23(17)22-19)10-9-13-6-5-12-25-13/h3-10,12,16H,2,11H2,1H3,(H,21,22,24)/b10-9+/t16-/m0/s1
InChIKeyNWFNXJBWKUDMQZ-SCOAYWHSSA-N
XLogP2.38
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237793) is (6S)-3-propylsulfanyl-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 (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@@H]2/C=C/c2cccs2)C(=O)N1.
What is the InChIKey of (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is NWFNXJBWKUDMQZ-SCOAYWHSSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-2-11-26-19-21-18(24)17-14-7-3-4-8-15(14)20-16(23(17)22-19)10-9-13-6-5-12-25-13/h3-10,12,16H,2,11H2,1H3,(H,21,22,24)/b10-9+/t16-/m0/s1.
What are the key properties of (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-propylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).