(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

C25H22ClN4O3S+ — CID 137189606

IUPAC(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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C25H21ClN4O3S/c1-4-34-25-27-23(32)22-17-8-5-6-11-19(17)29(15(3)31)24(30(22)28-25)21-13-12-20(33-21)16-9-7-10-18(26)14(16)2/h5-13,24H,4H2,1-3H3/p+1/t24-/m0/s1
InChIKeyXWECOGDDBQZDDC-DEOSSOPVSA-O
MW494.00 g/mol
LogP4.97
Rot. Bonds4

About (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

(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 (PubChem CID 137189606) has the molecular formula C25H22ClN4O3S+ and a molecular weight of 494.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137189606
Molecular FormulaC25H22ClN4O3S+
Molecular Weight494.00 g/mol
Exact Mass493.11
IUPAC Name(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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C25H21ClN4O3S/c1-4-34-25-27-23(32)22-17-8-5-6-11-19(17)29(15(3)31)24(30(22)28-25)21-13-12-20(33-21)16-9-7-10-18(26)14(16)2/h5-13,24H,4H2,1-3H3/p+1/t24-/m0/s1
InChIKeyXWECOGDDBQZDDC-DEOSSOPVSA-O
XLogP4.97
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[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-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188699
7-acetyl-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
(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-(4-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
(6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188758
(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
(6S)-7-acetyl-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187929
7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940598

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2cccc(Cl)c2C)o1.
What is the InChIKey of (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?
The InChIKey is XWECOGDDBQZDDC-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H21ClN4O3S/c1-4-34-25-27-23(32)22-17-8-5-6-11-19(17)29(15(3)31)24(30(22)28-25)21-13-12-20(33-21)16-9-7-10-18(26)14(16)2/h5-13,24H,4H2,1-3H3/p+1/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.00 g/mol, XLogP of 4.97, 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-(3-chloro-2-methylphenyl)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 137189606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).