2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one

C16H16N2O2S — CID 171358594

IUPAC2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIInChI=1S/C16H16N2O2S/c1-9-8-21-13-12(9)17-14(18-15(13)19)10-4-6-11(7-5-10)16(2,3)20/h4-8,20H,1-3H3,(H,17,18,19)
InChIKeyZJHLKLRWORVGKO-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.19
Rot. Bonds2

About 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 171358594) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID171358594
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIInChI=1S/C16H16N2O2S/c1-9-8-21-13-12(9)17-14(18-15(13)19)10-4-6-11(7-5-10)16(2,3)20/h4-8,20H,1-3H3,(H,17,18,19)
InChIKeyZJHLKLRWORVGKO-UHFFFAOYSA-N
XLogP3.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one (CID 171358594) is 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12.
What is the InChIKey of 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZJHLKLRWORVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-8-21-13-12(9)17-14(18-15(13)19)10-4-6-11(7-5-10)16(2,3)20/h4-8,20H,1-3H3,(H,17,18,19).
What are the key properties of 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 300.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropan-2-yl)phenyl]-7-methyl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 171358594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).