(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

C29H28IN4O4S+ — CID 137189224

IUPAC(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
SMILESCCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1OCc1ccccc1
InChIInChI=1S/C29H27IN4O4S/c1-4-24(35)33-22-14-10-9-13-20(22)25-27(36)31-29(39-3)32-34(25)28(33)19-15-21(30)26(23(16-19)37-5-2)38-17-18-11-7-6-8-12-18/h6-16,28H,4-5,17H2,1-3H3/p+1/t28-/m1/s1
InChIKeyRLXRCRFDHNBDLR-MUUNZHRXSA-O
MW655.54 g/mol
LogP5.33
Rot. Bonds8

About (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

(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 (PubChem CID 137189224) has the molecular formula C29H28IN4O4S+ and a molecular weight of 655.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137189224
Molecular FormulaC29H28IN4O4S+
Molecular Weight655.54 g/mol
Exact Mass655.09
IUPAC Name(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
SMILESCCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1OCc1ccccc1
InChIInChI=1S/C29H27IN4O4S/c1-4-24(35)33-22-14-10-9-13-20(22)25-27(36)31-29(39-3)32-34(25)28(33)19-15-21(30)26(23(16-19)37-5-2)38-17-18-11-7-6-8-12-18/h6-16,28H,4-5,17H2,1-3H3/p+1/t28-/m1/s1
InChIKeyRLXRCRFDHNBDLR-MUUNZHRXSA-O
XLogP5.33
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-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
(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
6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-7-butanoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940159
(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
[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-butanoyl-3-methylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939811
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is RLXRCRFDHNBDLR-MUUNZHRXSA-O. The full InChI is InChI=1S/C29H27IN4O4S/c1-4-24(35)33-22-14-10-9-13-20(22)25-27(36)31-29(39-3)32-34(25)28(33)19-15-21(30)26(23(16-19)37-5-2)38-17-18-11-7-6-8-12-18/h6-16,28H,4-5,17H2,1-3H3/p+1/t28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 655.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137189224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).