2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H15N3OS2 — CID 135714100

IUPAC2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(SCc2nc3ccsc3c(=O)[nH]2)nc2c(C)cccc12
InChIInChI=1S/C18H15N3OS2/c1-10-4-3-5-12-11(2)8-15(21-16(10)12)24-9-14-19-13-6-7-23-17(13)18(22)20-14/h3-8H,9H2,1-2H3,(H,19,20,22)
InChIKeyBSEYFLIDKOVQHN-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.44
Rot. Bonds3

About 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135714100) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135714100
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(SCc2nc3ccsc3c(=O)[nH]2)nc2c(C)cccc12
InChIInChI=1S/C18H15N3OS2/c1-10-4-3-5-12-11(2)8-15(21-16(10)12)24-9-14-19-13-6-7-23-17(13)18(22)20-14/h3-8H,9H2,1-2H3,(H,19,20,22)
InChIKeyBSEYFLIDKOVQHN-UHFFFAOYSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135714100) is 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1cc(SCc2nc3ccsc3c(=O)[nH]2)nc2c(C)cccc12.
What is the InChIKey of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BSEYFLIDKOVQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-10-4-3-5-12-11(2)8-15(21-16(10)12)24-9-14-19-13-6-7-23-17(13)18(22)20-14/h3-8H,9H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 353.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135714100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).