3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

C20H18N2O3S — CID 18203121

IUPAC3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3cc(=O)oc4cc(C)c(C)cc34)cnc2s1
InChIInChI=1S/C20H18N2O3S/c1-4-14-8-16-19(26-14)21-10-22(20(16)24)9-13-7-18(23)25-17-6-12(3)11(2)5-15(13)17/h5-8,10H,4,9H2,1-3H3
InChIKeyBIZRALLOBYXRMI-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.79
Rot. Bonds3

About 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 18203121) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID18203121
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3cc(=O)oc4cc(C)c(C)cc34)cnc2s1
InChIInChI=1S/C20H18N2O3S/c1-4-14-8-16-19(26-14)21-10-22(20(16)24)9-13-7-18(23)25-17-6-12(3)11(2)5-15(13)17/h5-8,10H,4,9H2,1-3H3
InChIKeyBIZRALLOBYXRMI-UHFFFAOYSA-N
XLogP3.79
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27540236
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 75373679
6-ethyl-3-[(5-fluoro-2-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203155
6-ethyl-3-[(6-fluoroquinolin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 38838653
3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 35380645
6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one
CID 86792550
6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18100073
6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 126775111
6-ethyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 24578141
6-ethyl-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203193
6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18102690
1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde
CID 118280387

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 18203121) is 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3cc(=O)oc4cc(C)c(C)cc34)cnc2s1.
What is the InChIKey of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BIZRALLOBYXRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-4-14-8-16-19(26-14)21-10-22(20(16)24)9-13-7-18(23)25-17-6-12(3)11(2)5-15(13)17/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 366.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18203121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).