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

C25H29N4O4S+ — CID 137189036

IUPAC(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28N4O4S/c1-5-6-9-14-34-25-26-23(31)22-18-10-7-8-11-19(18)28(16(2)30)24(29(22)27-25)17-12-13-20(32-3)21(15-17)33-4/h7-8,10-13,15,24H,5-6,9,14H2,1-4H3/p+1/t24-/m0/s1
InChIKeyORFBVPZSVLWHFT-DEOSSOPVSA-O
MW481.60 g/mol
LogP3.94
Rot. Bonds8

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

(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189036) has the molecular formula C25H29N4O4S+ and a molecular weight of 481.60 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189036
Molecular FormulaC25H29N4O4S+
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28N4O4S/c1-5-6-9-14-34-25-26-23(31)22-18-10-7-8-11-19(18)28(16(2)30)24(29(22)27-25)17-12-13-20(32-3)21(15-17)33-4/h7-8,10-13,15,24H,5-6,9,14H2,1-4H3/p+1/t24-/m0/s1
InChIKeyORFBVPZSVLWHFT-DEOSSOPVSA-O
XLogP3.94
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-6-(2,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940773
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
7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940083
(6S)-7-acetyl-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187897
(6S)-7-acetyl-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188899
(6R)-7-acetyl-6-(3-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188819
7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940748
(6S)-7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189608
(6R)-7-acetyl-6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189609
7-acetyl-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939590
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940514

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189036) is (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-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-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1.
What is the InChIKey of (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is ORFBVPZSVLWHFT-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H28N4O4S/c1-5-6-9-14-34-25-26-23(31)22-18-10-7-8-11-19(18)28(16(2)30)24(29(22)27-25)17-12-13-20(32-3)21(15-17)33-4/h7-8,10-13,15,24H,5-6,9,14H2,1-4H3/p+1/t24-/m0/s1.
What are the key properties of (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 481.60 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).