6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one

C22H20ClN3O4S — CID 25022526

IUPAC6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one
SMILESCOc1cc(-n2nnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H20ClN3O4S/c1-22(2,28)12-30-17-9-8-15(10-18(17)29-3)26-21(27)20-16(24-25-26)11-19(31-20)13-4-6-14(23)7-5-13/h4-11,28H,12H2,1-3H3
InChIKeyKVTPEVMSSUYPJT-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.32
Rot. Bonds6

About 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one

6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one (PubChem CID 25022526) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one
PubChem CID25022526
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one
SMILESCOc1cc(-n2nnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H20ClN3O4S/c1-22(2,28)12-30-17-9-8-15(10-18(17)29-3)26-21(27)20-16(24-25-26)11-19(31-20)13-4-6-14(23)7-5-13/h4-11,28H,12H2,1-3H3
InChIKeyKVTPEVMSSUYPJT-UHFFFAOYSA-N
XLogP4.32
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
CID 58858098
6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718705
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
6-(4-chlorophenyl)-3-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-one
CID 16718646
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
CID 88968291
CID 88968291
6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58858091
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one (CID 25022526) is 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one is COc1cc(-n2nnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one?
The InChIKey is KVTPEVMSSUYPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-22(2,28)12-30-17-9-8-15(10-18(17)29-3)26-21(27)20-16(24-25-26)11-19(31-20)13-4-6-14(23)7-5-13/h4-11,28H,12H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one?
6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one has a molecular weight of 457.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one is sourced from PubChem (CID 25022526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).