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

C24H18ClN5O5S — CID 6416316

IUPAC1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C24H18ClN5O5S/c1-3-20(31)29-17-7-5-4-6-15(17)21-22(26-24(36-2)28-27-21)35-23(29)19-11-10-18(34-19)14-9-8-13(30(32)33)12-16(14)25/h4-12,23H,3H2,1-2H3
InChIKeyYDKLEPODZCLGLD-UHFFFAOYSA-N
MW523.96 g/mol
LogP5.92
Rot. Bonds5

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

1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6416316) has the molecular formula C24H18ClN5O5S and a molecular weight of 523.96 g/mol. Its IUPAC name is 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6416316
Molecular FormulaC24H18ClN5O5S
Molecular Weight523.96 g/mol
Exact Mass523.07
IUPAC Name1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C24H18ClN5O5S/c1-3-20(31)29-17-7-5-4-6-15(17)21-22(26-24(36-2)28-27-21)35-23(29)19-11-10-18(34-19)14-9-8-13(30(32)33)12-16(14)25/h4-12,23H,3H2,1-2H3
InChIKeyYDKLEPODZCLGLD-UHFFFAOYSA-N
XLogP5.92
TPSA124.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 55.92
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-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6416316) is 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is YDKLEPODZCLGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O5S/c1-3-20(31)29-17-7-5-4-6-15(17)21-22(26-24(36-2)28-27-21)35-23(29)19-11-10-18(34-19)14-9-8-13(30(32)33)12-16(14)25/h4-12,23H,3H2,1-2H3.
What are the key properties of 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 523.96 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6416316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).