6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C25H21ClN4O3S — CID 117057182

IUPAC6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc(Cl)cc3)o1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C25H21ClN4O3S/c1-3-21(31)29-18-8-6-5-7-17(18)22-23(32)27-25(34-4-2)28-30(22)24(29)20-14-13-19(33-20)15-9-11-16(26)12-10-15/h5-14,24H,3-4H2,1-2H3
InChIKeyWNNHEAHIHCMXEN-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.83
Rot. Bonds5

About 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057182) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057182
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc(Cl)cc3)o1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C25H21ClN4O3S/c1-3-21(31)29-18-8-6-5-7-17(18)22-23(32)27-25(34-4-2)28-30(22)24(29)20-14-13-19(33-20)15-9-11-16(26)12-10-15/h5-14,24H,3-4H2,1-2H3
InChIKeyWNNHEAHIHCMXEN-UHFFFAOYSA-N
XLogP4.83
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057184
7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057386
(6S)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188581
3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057190
6-(4-methylphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057204
7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939436
6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056926
(6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189208
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
7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056744
6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056617
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057182) is 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc(Cl)cc3)o1)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is WNNHEAHIHCMXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-3-21(31)29-18-8-6-5-7-17(18)22-23(32)27-25(34-4-2)28-30(22)24(29)20-14-13-19(33-20)15-9-11-16(26)12-10-15/h5-14,24H,3-4H2,1-2H3.
What are the key properties of 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 492.99 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).