3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C18H14ClN3OS — CID 7885759

IUPAC3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3cc4ccccc4nc3Cl)c(=O)c2c1C
InChIInChI=1S/C18H14ClN3OS/c1-10-11(2)24-17-15(10)18(23)22(9-20-17)8-13-7-12-5-3-4-6-14(12)21-16(13)19/h3-7,9H,8H2,1-2H3
InChIKeyZGVYHQKUOQKMIU-UHFFFAOYSA-N
MW355.85 g/mol
LogP4.32
Rot. Bonds2

About 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7885759) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID7885759
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3cc4ccccc4nc3Cl)c(=O)c2c1C
InChIInChI=1S/C18H14ClN3OS/c1-10-11(2)24-17-15(10)18(23)22(9-20-17)8-13-7-12-5-3-4-6-14(12)21-16(13)19/h3-7,9H,8H2,1-2H3
InChIKeyZGVYHQKUOQKMIU-UHFFFAOYSA-N
XLogP4.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 35380645
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one
CID 66308017
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885649
5,6-dimethyl-3-(2-naphthalen-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 46409402
3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 49151163
3-[(2-anilino-1,3-thiazol-4-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55578169
N-(cyanomethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 30833582
3-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245056
4-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 167838748
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 9353654

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 7885759) is 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(Cc3cc4ccccc4nc3Cl)c(=O)c2c1C.
What is the InChIKey of 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZGVYHQKUOQKMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-10-11(2)24-17-15(10)18(23)22(9-20-17)8-13-7-12-5-3-4-6-14(12)21-16(13)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 355.85 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7885759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).