(6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H14BrN5O4S — CID 137237420

IUPAC(6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C18H14BrN5O4S/c1-2-29-18-21-17(25)16-12-9-10(19)3-6-13(12)20-14(23(16)22-18)7-4-11-5-8-15(28-11)24(26)27/h3-9,14H,2H2,1H3,(H,21,22,25)/b7-4+/t14-/m0/s1
InChIKeyXRXRFGWNCVMAIO-GBXSZLQWSA-N
MW476.31 g/mol
LogP2.19
Rot. Bonds4

About (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237420) has the molecular formula C18H14BrN5O4S and a molecular weight of 476.31 g/mol. Its IUPAC name is (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237420
Molecular FormulaC18H14BrN5O4S
Molecular Weight476.31 g/mol
Exact Mass474.99
IUPAC Name(6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C18H14BrN5O4S/c1-2-29-18-21-17(25)16-12-9-10(19)3-6-13(12)20-14(23(16)22-18)7-4-11-5-8-15(28-11)24(26)27/h3-9,14H,2H2,1H3,(H,21,22,25)/b7-4+/t14-/m0/s1
InChIKeyXRXRFGWNCVMAIO-GBXSZLQWSA-N
XLogP2.19
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237420) is (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1.
What is the InChIKey of (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XRXRFGWNCVMAIO-GBXSZLQWSA-N. The full InChI is InChI=1S/C18H14BrN5O4S/c1-2-29-18-21-17(25)16-12-9-10(19)3-6-13(12)20-14(23(16)22-18)7-4-11-5-8-15(28-11)24(26)27/h3-9,14H,2H2,1H3,(H,21,22,25)/b7-4+/t14-/m0/s1.
What are the key properties of (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 476.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).