7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C26H22ClN5O5S — CID 117056161

IUPAC7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H22ClN5O5S/c1-3-4-13-38-26-28-24(34)23-18-7-5-6-8-20(18)30(15(2)33)25(31(23)29-26)22-12-11-21(37-22)17-10-9-16(32(35)36)14-19(17)27/h5-12,14,25H,3-4,13H2,1-2H3
InChIKeyFEEYSKGQYQFEKU-UHFFFAOYSA-N
MW552.01 g/mol
LogP5.13
Rot. Bonds7

About 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056161) has the molecular formula C26H22ClN5O5S and a molecular weight of 552.01 g/mol. Its IUPAC name is 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056161
Molecular FormulaC26H22ClN5O5S
Molecular Weight552.01 g/mol
Exact Mass551.10
IUPAC Name7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H22ClN5O5S/c1-3-4-13-38-26-28-24(34)23-18-7-5-6-8-20(18)30(15(2)33)25(31(23)29-26)22-12-11-21(37-22)17-10-9-16(32(35)36)14-19(17)27/h5-12,14,25H,3-4,13H2,1-2H3
InChIKeyFEEYSKGQYQFEKU-UHFFFAOYSA-N
XLogP5.13
TPSA129.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056161) is 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is FEEYSKGQYQFEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O5S/c1-3-4-13-38-26-28-24(34)23-18-7-5-6-8-20(18)30(15(2)33)25(31(23)29-26)22-12-11-21(37-22)17-10-9-16(32(35)36)14-19(17)27/h5-12,14,25H,3-4,13H2,1-2H3.
What are the key properties of 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 552.01 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).