7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine

C22H21N3O5S2 — CID 164611156

IUPAC7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc3scc(-c4ccccc4S(C)(=O)=O)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5S2/c1-28-16-9-13(10-17(29-2)21(16)30-3)24-22-23-11-18-20(25-22)15(12-31-18)14-7-5-6-8-19(14)32(4,26)27/h5-12H,1-4H3,(H,23,24,25)
InChIKeyDVPBEUWVPOJNPP-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.53
Rot. Bonds7

About 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine

7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 164611156) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID164611156
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc3scc(-c4ccccc4S(C)(=O)=O)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5S2/c1-28-16-9-13(10-17(29-2)21(16)30-3)24-22-23-11-18-20(25-22)15(12-31-18)14-7-5-6-8-19(14)32(4,26)27/h5-12H,1-4H3,(H,23,24,25)
InChIKeyDVPBEUWVPOJNPP-UHFFFAOYSA-N
XLogP4.53
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine (CID 164611156) is 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(Nc2ncc3scc(-c4ccccc4S(C)(=O)=O)c3n2)cc(OC)c1OC.
What is the InChIKey of 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is DVPBEUWVPOJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-28-16-9-13(10-17(29-2)21(16)30-3)24-22-23-11-18-20(25-22)15(12-31-18)14-7-5-6-8-19(14)32(4,26)27/h5-12H,1-4H3,(H,23,24,25).
What are the key properties of 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine?
7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 471.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164611156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).