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

C18H14ClN3OS — CID 35380645

IUPAC3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3cc4ccccc4nc3Cl)cnc2s1
InChIInChI=1S/C18H14ClN3OS/c1-2-13-8-14-17(24-13)20-10-22(18(14)23)9-12-7-11-5-3-4-6-15(11)21-16(12)19/h3-8,10H,2,9H2,1H3
InChIKeyGCRGELNAFFOGOC-UHFFFAOYSA-N
MW355.85 g/mol
LogP4.27
Rot. Bonds3

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

3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 35380645) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID35380645
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3cc4ccccc4nc3Cl)cnc2s1
InChIInChI=1S/C18H14ClN3OS/c1-2-13-8-14-17(24-13)20-10-22(18(14)23)9-12-7-11-5-3-4-6-15(11)21-16(12)19/h3-8,10H,2,9H2,1H3
InChIKeyGCRGELNAFFOGOC-UHFFFAOYSA-N
XLogP4.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 35380645) is 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3cc4ccccc4nc3Cl)cnc2s1.
What is the InChIKey of 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GCRGELNAFFOGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-2-13-8-14-17(24-13)20-10-22(18(14)23)9-12-7-11-5-3-4-6-15(11)21-16(12)19/h3-8,10H,2,9H2,1H3.
What are the key properties of 3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 355.85 g/mol, XLogP of 4.27, 3 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]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 35380645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).