N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine

C21H19N3O2S2 — CID 133398054

IUPACN-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C21H19N3O2S2/c1-28(25,26)12-11-15-7-9-17(10-8-15)24-20-18-13-19(16-5-3-2-4-6-16)27-21(18)23-14-22-20/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)
InChIKeyJKFTWTMKJBNBCJ-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.69
Rot. Bonds6

About N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine

N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 133398054) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID133398054
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC NameN-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C21H19N3O2S2/c1-28(25,26)12-11-15-7-9-17(10-8-15)24-20-18-13-19(16-5-3-2-4-6-16)27-21(18)23-14-22-20/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)
InChIKeyJKFTWTMKJBNBCJ-UHFFFAOYSA-N
XLogP4.69
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635739
N-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4882445
dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 1039308
N-[2-methyl-1-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-yl]methanesulfonamide
CID 133296139
N-[4-(2-methylsulfonylethyl)phenyl]-2-phenylquinazolin-4-amine
CID 133398069
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081
6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 167844466
2-methyl-N-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzenesulfonamide
CID 9267128
N-[4-(2-chloroethyl)phenyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 65027620
6-methyl-N-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 2974524
N-(2,2-dimethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4783172
N-[(2R)-5-methylhexan-2-yl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7831254

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine (CID 133398054) is N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine is CS(=O)(=O)CCc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1.
What is the InChIKey of N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JKFTWTMKJBNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-28(25,26)12-11-15-7-9-17(10-8-15)24-20-18-13-19(16-5-3-2-4-6-16)27-21(18)23-14-22-20/h2-10,13-14H,11-12H2,1H3,(H,22,23,24).
What are the key properties of N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 409.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133398054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).