2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine

C20H15ClN2O4S2 — CID 118720109

IUPAC2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(Oc2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1
InChIInChI=1S/C20H15ClN2O4S2/c1-26-14-5-7-15(8-6-14)27-20-19-17(9-10-28-19)22-18(23-20)12-29(24,25)16-4-2-3-13(21)11-16/h2-11H,12H2,1H3
InChIKeyNEADOTJSVGMDCS-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.12
Rot. Bonds6

About 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine

2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine (PubChem CID 118720109) has the molecular formula C20H15ClN2O4S2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine
PubChem CID118720109
Molecular FormulaC20H15ClN2O4S2
Molecular Weight446.94 g/mol
Exact Mass446.02
IUPAC Name2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(Oc2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1
InChIInChI=1S/C20H15ClN2O4S2/c1-26-14-5-7-15(8-6-14)27-20-19-17(9-10-28-19)22-18(23-20)12-29(24,25)16-4-2-3-13(21)11-16/h2-11H,12H2,1H3
InChIKeyNEADOTJSVGMDCS-UHFFFAOYSA-N
XLogP5.12
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Methylsulfanyl)-4-phenoxythieno[3,2-d]pyrimidine
CID 1484663
4-(4-Methoxyphenoxy)-2-(methylsulfanyl)thieno[3,2-d]pyrimidine
CID 1484666
2-[(3-Chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine
CID 118720104
4-(4-Chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine
CID 134136366
4-(4-Chlorophenoxy)-2-(methylsulfanyl)thieno[3,2-d]pyrimidine
CID 1484661
2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 118720108
4-(4-Methylphenoxy)-2-phenylthieno[3,2-d]pyrimidine
CID 2768262
2-Chloro-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine
CID 177658779
4-(4-Chloro-2-fluorophenoxy)-2-(4-fluorophenyl)thieno[3,2-d]pyrimidine
CID 71070246
2-(3-Chloro-4-fluorophenyl)-4-(4-fluorophenoxy)thieno[3,2-d]pyrimidine
CID 71070329
1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine
CID 123231845
4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine
CID 123701564

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine (CID 118720109) is 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine is COc1ccc(Oc2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine?
The InChIKey is NEADOTJSVGMDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S2/c1-26-14-5-7-15(8-6-14)27-20-19-17(9-10-28-19)22-18(23-20)12-29(24,25)16-4-2-3-13(21)11-16/h2-11H,12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine?
2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine has a molecular weight of 446.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenoxy)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).