[2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate

C25H27N4O5S+ — CID 137187987

IUPAC[2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
SMILESCCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)ccc1OC(=O)CC
InChIInChI=1S/C25H26N4O5S/c1-5-20(30)28-17-11-9-8-10-16(17)22-23(32)26-25(35-4)27-29(22)24(28)15-12-13-18(34-21(31)6-2)19(14-15)33-7-3/h8-14,24H,5-7H2,1-4H3/p+1/t24-/m1/s1
InChIKeyDFAOSAMYYFZSBY-XMMPIXPASA-O
MW495.58 g/mol
LogP3.46
Rot. Bonds7

About [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate

[2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate (PubChem CID 137187987) has the molecular formula C25H27N4O5S+ and a molecular weight of 495.58 g/mol. Its IUPAC name is [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
PubChem CID137187987
Molecular FormulaC25H27N4O5S+
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name[2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
SMILESCCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)ccc1OC(=O)CC
InChIInChI=1S/C25H26N4O5S/c1-5-20(30)28-17-11-9-8-10-16(17)22-23(32)26-25(35-4)27-29(22)24(28)15-12-13-18(34-21(31)6-2)19(14-15)33-7-3/h8-14,24H,5-7H2,1-4H3/p+1/t24-/m1/s1
InChIKeyDFAOSAMYYFZSBY-XMMPIXPASA-O
XLogP3.46
TPSA105.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189559
[2,6-dimethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
CID 137189449
(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
(6S)-6-(2-ethoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189680
(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
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
(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
(6R)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189092
[2-bromo-6-methoxy-4-[(6S)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
CID 137189591
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940120
(6R)-6-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189224
(6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188798

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?
The IUPAC name of [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate (CID 137187987) is [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate.
What is the SMILES notation for [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?
The canonical SMILES for [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate is CCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)ccc1OC(=O)CC.
What is the InChIKey of [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?
The InChIKey is DFAOSAMYYFZSBY-XMMPIXPASA-O. The full InChI is InChI=1S/C25H26N4O5S/c1-5-20(30)28-17-11-9-8-10-16(17)22-23(32)26-25(35-4)27-29(22)24(28)15-12-13-18(34-21(31)6-2)19(14-15)33-7-3/h8-14,24H,5-7H2,1-4H3/p+1/t24-/m1/s1.
What are the key properties of [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate?
[2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate has a molecular weight of 495.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate is sourced from PubChem (CID 137187987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).