methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate

C20H13ClN2O3S — CID 2334773

IUPACmethyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C20H13ClN2O3S/c1-25-20(24)13-4-8-15(9-5-13)26-18-17-16(10-27-19(17)23-11-22-18)12-2-6-14(21)7-3-12/h2-11H,1H3
InChIKeyWOOJWARULYPKCW-UHFFFAOYSA-N
MW396.86 g/mol
LogP5.59
Rot. Bonds4

About methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate

methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate (PubChem CID 2334773) has the molecular formula C20H13ClN2O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
PubChem CID2334773
Molecular FormulaC20H13ClN2O3S
Molecular Weight396.86 g/mol
Exact Mass396.03
IUPAC Namemethyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C20H13ClN2O3S/c1-25-20(24)13-4-8-15(9-5-13)26-18-17-16(10-27-19(17)23-11-22-18)12-2-6-14(21)7-3-12/h2-11H,1H3
InChIKeyWOOJWARULYPKCW-UHFFFAOYSA-N
XLogP5.59
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzylphenoxy)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 5220220
5-(4-chlorophenyl)-4-(2-methoxyphenoxy)thieno[2,3-d]pyrimidine
CID 1228156
2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole
CID 9112699
5-chloro-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzamide
CID 9251132
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide
CID 2081514
4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde
CID 4737881
5-(4-chlorophenyl)-4-(2-ethoxyphenoxy)thieno[2,3-d]pyrimidine
CID 4969541
3-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-5-methyl-1,2,4-oxadiazole
CID 18197473
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2100349
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
CID 2085156
methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate
CID 1186201
methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate
CID 11503064

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate (CID 2334773) is methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
The InChIKey is WOOJWARULYPKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S/c1-25-20(24)13-4-8-15(9-5-13)26-18-17-16(10-27-19(17)23-11-22-18)12-2-6-14(21)7-3-12/h2-11H,1H3.
What are the key properties of methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate has a molecular weight of 396.86 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 2334773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).