9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C20H19N3OS — CID 11703031

IUPAC9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCc1ccc(-n2cnc3c(sc4cccc(N(C)C)c43)c2=O)cc1
InChIInChI=1S/C20H19N3OS/c1-4-13-8-10-14(11-9-13)23-12-21-18-17-15(22(2)3)6-5-7-16(17)25-19(18)20(23)24/h5-12H,4H2,1-3H3
InChIKeyPNYBDVUFMGSQSL-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.23
Rot. Bonds3

About 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 11703031) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID11703031
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCc1ccc(-n2cnc3c(sc4cccc(N(C)C)c43)c2=O)cc1
InChIInChI=1S/C20H19N3OS/c1-4-13-8-10-14(11-9-13)23-12-21-18-17-15(22(2)3)6-5-7-16(17)25-19(18)20(23)24/h5-12H,4H2,1-3H3
InChIKeyPNYBDVUFMGSQSL-UHFFFAOYSA-N
XLogP4.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 11703031) is 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is CCc1ccc(-n2cnc3c(sc4cccc(N(C)C)c43)c2=O)cc1.
What is the InChIKey of 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is PNYBDVUFMGSQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-4-13-8-10-14(11-9-13)23-12-21-18-17-15(22(2)3)6-5-7-16(17)25-19(18)20(23)24/h5-12H,4H2,1-3H3.
What are the key properties of 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dimethylamino)-3-(4-ethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11703031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).