(6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H23N6O3S+ — CID 137188978

IUPAC(6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-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]2c1cn(C(C)=O)nc1-c1ccccc1
InChIInChI=1S/C25H22N6O3S/c1-4-35-25-26-23(34)22-18-12-8-9-13-20(18)30(16(3)33)24(31(22)28-25)19-14-29(15(2)32)27-21(19)17-10-6-5-7-11-17/h5-14,24H,4H2,1-3H3/p+1/t24-/m0/s1
InChIKeyNQXUHKMCOBUHSP-DEOSSOPVSA-O
MW487.57 g/mol
LogP3.27
Rot. Bonds4

About (6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188978) has the molecular formula C25H23N6O3S+ and a molecular weight of 487.57 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-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-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188978
Molecular FormulaC25H23N6O3S+
Molecular Weight487.57 g/mol
Exact Mass487.15
IUPAC Name(6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-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]2c1cn(C(C)=O)nc1-c1ccccc1
InChIInChI=1S/C25H22N6O3S/c1-4-35-25-26-23(34)22-18-12-8-9-13-20(18)30(16(3)33)24(31(22)28-25)19-14-29(15(2)32)27-21(19)17-10-6-5-7-11-17/h5-14,24H,4H2,1-3H3/p+1/t24-/m0/s1
InChIKeyNQXUHKMCOBUHSP-DEOSSOPVSA-O
XLogP3.27
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-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-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188978) is (6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-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-(1-acetyl-3-phenylpyrazol-4-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-(1-acetyl-3-phenylpyrazol-4-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]2c1cn(C(C)=O)nc1-c1ccccc1.
What is the InChIKey of (6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is NQXUHKMCOBUHSP-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H22N6O3S/c1-4-35-25-26-23(34)22-18-12-8-9-13-20(18)30(16(3)33)24(31(22)28-25)19-14-29(15(2)32)27-21(19)17-10-6-5-7-11-17/h5-14,24H,4H2,1-3H3/p+1/t24-/m0/s1.
What are the key properties of (6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 487.57 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-6-(1-acetyl-3-phenylpyrazol-4-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).