(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

C26H24ClN4O3S+ — CID 137188185

IUPAC(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
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C26H23ClN4O3S/c1-3-4-14-35-26-28-24(33)23-19-10-5-6-11-20(19)30(16(2)32)25(31(23)29-26)22-13-12-21(34-22)17-8-7-9-18(27)15-17/h5-13,15,25H,3-4,14H2,1-2H3/p+1/t25-/m0/s1
InChIKeyFVWMMRRREQBFBW-VWLOTQADSA-O
MW508.02 g/mol
LogP5.44
Rot. Bonds6

About (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

(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 (PubChem CID 137188185) has the molecular formula C26H24ClN4O3S+ and a molecular weight of 508.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137188185
Molecular FormulaC26H24ClN4O3S+
Molecular Weight508.02 g/mol
Exact Mass507.13
IUPAC Name(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
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C26H23ClN4O3S/c1-3-4-14-35-26-28-24(33)23-19-10-5-6-11-20(19)30(16(2)32)25(31(23)29-26)22-13-12-21(34-22)17-8-7-9-18(27)15-17/h5-13,15,25H,3-4,14H2,1-2H3/p+1/t25-/m0/s1
InChIKeyFVWMMRRREQBFBW-VWLOTQADSA-O
XLogP5.44
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940514
(6R)-7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189195
(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
(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-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
(6S)-7-acetyl-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188418
7-acetyl-3-butylsulfanyl-6-[4-(dimethylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939253
(6S)-7-acetyl-6-(5-chloro-2-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189541
7-acetyl-3-butylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939560
[3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate
CID 136940099

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of (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?
The InChIKey is FVWMMRRREQBFBW-VWLOTQADSA-O. The full InChI is InChI=1S/C26H23ClN4O3S/c1-3-4-14-35-26-28-24(33)23-19-10-5-6-11-20(19)30(16(2)32)25(31(23)29-26)22-13-12-21(34-22)17-8-7-9-18(27)15-17/h5-13,15,25H,3-4,14H2,1-2H3/p+1/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.02 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137188185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).