(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H15N5O4S — CID 6401869

IUPAC(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2
InChIInChI=1S/C21H15N5O4S/c1-31-21-23-20-18(24-25-21)14-4-2-3-5-15(14)22-19(30-20)17-11-10-16(29-17)12-6-8-13(9-7-12)26(27)28/h2-11,19,22H,1H3/t19-/m0/s1
InChIKeyGZZLPOSGIIQTAO-IBGZPJMESA-N
MW433.45 g/mol
LogP4.93
Rot. Bonds4

About (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6401869) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6401869
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC Name(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2
InChIInChI=1S/C21H15N5O4S/c1-31-21-23-20-18(24-25-21)14-4-2-3-5-15(14)22-19(30-20)17-11-10-16(29-17)12-6-8-13(9-7-12)26(27)28/h2-11,19,22H,1H3/t19-/m0/s1
InChIKeyGZZLPOSGIIQTAO-IBGZPJMESA-N
XLogP4.93
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.93
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)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6401869) is (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GZZLPOSGIIQTAO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15N5O4S/c1-31-21-23-20-18(24-25-21)14-4-2-3-5-15(14)22-19(30-20)17-11-10-16(29-17)12-6-8-13(9-7-12)26(27)28/h2-11,19,22H,1H3/t19-/m0/s1.
What are the key properties of (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 433.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6401869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).