(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

C24H20ClN4O3S+ — CID 137188581

IUPAC(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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C24H19ClN4O3S/c1-3-33-24-26-22(31)21-17-6-4-5-7-18(17)28(14(2)30)23(29(21)27-24)20-13-12-19(32-20)15-8-10-16(25)11-9-15/h4-13,23H,3H2,1-2H3/p+1/t23-/m0/s1
InChIKeyIROMXFDXFLNUDF-QHCPKHFHSA-O
MW479.97 g/mol
LogP4.66
Rot. Bonds4

About (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

(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 (PubChem CID 137188581) has the molecular formula C24H20ClN4O3S+ and a molecular weight of 479.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137188581
Molecular FormulaC24H20ClN4O3S+
Molecular Weight479.97 g/mol
Exact Mass479.09
IUPAC Name(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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C24H19ClN4O3S/c1-3-33-24-26-22(31)21-17-6-4-5-7-18(17)28(14(2)30)23(29(21)27-24)20-13-12-19(32-20)15-8-10-16(25)11-9-15/h4-13,23H,3H2,1-2H3/p+1/t23-/m0/s1
InChIKeyIROMXFDXFLNUDF-QHCPKHFHSA-O
XLogP4.66
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(6S)-7-acetyl-6-[5-(3-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189606
(6S)-7-acetyl-3-butylsulfanyl-6-[5-(3-chlorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188185
7-acetyl-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
7-acetyl-6-(4-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
(6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188699
(6S)-7-acetyl-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188327
[2-[(6S)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-chlorophenyl] acetate
CID 137187806
(6S)-7-acetyl-6-(4-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188884
[4-[(6R)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] acetate
CID 137188827
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (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?
The InChIKey is IROMXFDXFLNUDF-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H19ClN4O3S/c1-3-33-24-26-22(31)21-17-6-4-5-7-18(17)28(14(2)30)23(29(21)27-24)20-13-12-19(32-20)15-8-10-16(25)11-9-15/h4-13,23H,3H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.97 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137188581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).