2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C16H16N2OS2 — CID 7576180

IUPAC2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1nc2scc(-c3ccc(C(C)C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C16H16N2OS2/c1-9(2)10-4-6-11(7-5-10)12-8-21-15-13(12)14(19)17-16(18-15)20-3/h4-9H,1-3H3,(H,17,18,19)
InChIKeyOADAPIIDGFTPFJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.50
Rot. Bonds3

About 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7576180) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7576180
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1nc2scc(-c3ccc(C(C)C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C16H16N2OS2/c1-9(2)10-4-6-11(7-5-10)12-8-21-15-13(12)14(19)17-16(18-15)20-3/h4-9H,1-3H3,(H,17,18,19)
InChIKeyOADAPIIDGFTPFJ-UHFFFAOYSA-N
XLogP4.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 7576180) is 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CSc1nc2scc(-c3ccc(C(C)C)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OADAPIIDGFTPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-9(2)10-4-6-11(7-5-10)12-8-21-15-13(12)14(19)17-16(18-15)20-3/h4-9H,1-3H3,(H,17,18,19).
What are the key properties of 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 316.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7576180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).