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

C23H17N5O5S — CID 26366690

IUPAC1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H17N5O5S/c1-13(29)27-17-6-4-3-5-16(17)20-21(24-23(34-2)26-25-20)33-22(27)19-12-11-18(32-19)14-7-9-15(10-8-14)28(30)31/h3-12,22H,1-2H3/t22-/m0/s1
InChIKeyMQPNOPZVOCSNRD-QFIPXVFZSA-N
MW475.49 g/mol
LogP4.87
Rot. Bonds4

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

1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 26366690) has the molecular formula C23H17N5O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID26366690
Molecular FormulaC23H17N5O5S
Molecular Weight475.49 g/mol
Exact Mass475.10
IUPAC Name1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H17N5O5S/c1-13(29)27-17-6-4-3-5-16(17)20-21(24-23(34-2)26-25-20)33-22(27)19-12-11-18(32-19)14-7-9-15(10-8-14)28(30)31/h3-12,22H,1-2H3/t22-/m0/s1
InChIKeyMQPNOPZVOCSNRD-QFIPXVFZSA-N
XLogP4.87
TPSA124.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
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 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 26366690) is 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is MQPNOPZVOCSNRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17N5O5S/c1-13(29)27-17-6-4-3-5-16(17)20-21(24-23(34-2)26-25-20)33-22(27)19-12-11-18(32-19)14-7-9-15(10-8-14)28(30)31/h3-12,22H,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 475.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-methylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 26366690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).