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

C20H15ClN2O3S2 — CID 118720104

IUPAC2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1
InChIInChI=1S/C20H15ClN2O3S2/c1-26-15-7-5-13(6-8-15)19-20-17(9-10-27-20)22-18(23-19)12-28(24,25)16-4-2-3-14(21)11-16/h2-11H,12H2,1H3
InChIKeyGNAUDOJAHXAEFU-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.99
Rot. Bonds5

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

2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine (PubChem CID 118720104) has the molecular formula C20H15ClN2O3S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine
PubChem CID118720104
Molecular FormulaC20H15ClN2O3S2
Molecular Weight430.94 g/mol
Exact Mass430.02
IUPAC Name2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1
InChIInChI=1S/C20H15ClN2O3S2/c1-26-15-7-5-13(6-8-15)19-20-17(9-10-27-20)22-18(23-19)12-28(24,25)16-4-2-3-14(21)11-16/h2-11H,12H2,1H3
InChIKeyGNAUDOJAHXAEFU-UHFFFAOYSA-N
XLogP4.99
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine (CID 118720104) is 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine is COc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine?
The InChIKey is GNAUDOJAHXAEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S2/c1-26-15-7-5-13(6-8-15)19-20-17(9-10-27-20)22-18(23-19)12-28(24,25)16-4-2-3-14(21)11-16/h2-11H,12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine?
2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine has a molecular weight of 430.94 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfonylmethyl]-4-(4-methoxyphenyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 118720104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).