2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol

C22H21N3OS2 — CID 154872577

IUPAC2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
SMILESCSCc1nc(NCc2ccc(O)c(C)c2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C22H21N3OS2/c1-14-10-15(8-9-18(14)26)11-23-21-20-17(16-6-4-3-5-7-16)12-28-22(20)25-19(24-21)13-27-2/h3-10,12,26H,11,13H2,1-2H3,(H,23,24,25)
InChIKeyFNYBYGGPWDFHFC-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.85
Rot. Bonds6

About 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol

2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol (PubChem CID 154872577) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
PubChem CID154872577
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC Name2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
SMILESCSCc1nc(NCc2ccc(O)c(C)c2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C22H21N3OS2/c1-14-10-15(8-9-18(14)26)11-23-21-20-17(16-6-4-3-5-7-16)12-28-22(20)25-19(24-21)13-27-2/h3-10,12,26H,11,13H2,1-2H3,(H,23,24,25)
InChIKeyFNYBYGGPWDFHFC-UHFFFAOYSA-N
XLogP5.85
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The IUPAC name of 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol (CID 154872577) is 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The canonical SMILES for 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol is CSCc1nc(NCc2ccc(O)c(C)c2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The InChIKey is FNYBYGGPWDFHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-14-10-15(8-9-18(14)26)11-23-21-20-17(16-6-4-3-5-7-16)12-28-22(20)25-19(24-21)13-27-2/h3-10,12,26H,11,13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 407.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 154872577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).