(6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H17N5O4S — CID 6408240

IUPAC(6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2
InChIInChI=1S/C19H17N5O4S/c1-2-11-29-19-21-18-17(22-23-19)13-5-3-4-6-14(13)20-15(28-18)9-7-12-8-10-16(27-12)24(25)26/h3-10,15,20H,2,11H2,1H3/b9-7+/t15-/m0/s1
InChIKeyGVIRNCIBRXILOL-HEWZJLJBSA-N
MW411.44 g/mol
LogP4.39
Rot. Bonds6

About (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408240) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408240
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name(6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2
InChIInChI=1S/C19H17N5O4S/c1-2-11-29-19-21-18-17(22-23-19)13-5-3-4-6-14(13)20-15(28-18)9-7-12-8-10-16(27-12)24(25)26/h3-10,15,20H,2,11H2,1H3/b9-7+/t15-/m0/s1
InChIKeyGVIRNCIBRXILOL-HEWZJLJBSA-N
XLogP4.39
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408240) is (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GVIRNCIBRXILOL-HEWZJLJBSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-2-11-29-19-21-18-17(22-23-19)13-5-3-4-6-14(13)20-15(28-18)9-7-12-8-10-16(27-12)24(25)26/h3-10,15,20H,2,11H2,1H3/b9-7+/t15-/m0/s1.
What are the key properties of (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 411.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).