3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C23H22FN3O2S — CID 24653697

IUPAC3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3cnc4sc(C)c(C)c4c3=O)c2C)cc1F
InChIInChI=1S/C23H22FN3O2S/c1-12-6-7-17(9-19(12)24)27-13(2)8-18(15(27)4)20(28)10-26-11-25-22-21(23(26)29)14(3)16(5)30-22/h6-9,11H,10H2,1-5H3
InChIKeyDOLDKMFMMNFNHA-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.81
Rot. Bonds4

About 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 24653697) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID24653697
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3cnc4sc(C)c(C)c4c3=O)c2C)cc1F
InChIInChI=1S/C23H22FN3O2S/c1-12-6-7-17(9-19(12)24)27-13(2)8-18(15(27)4)20(28)10-26-11-25-22-21(23(26)29)14(3)16(5)30-22/h6-9,11H,10H2,1-5H3
InChIKeyDOLDKMFMMNFNHA-UHFFFAOYSA-N
XLogP4.81
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 24653697) is 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(-n2c(C)cc(C(=O)Cn3cnc4sc(C)c(C)c4c3=O)c2C)cc1F.
What is the InChIKey of 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DOLDKMFMMNFNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-12-6-7-17(9-19(12)24)27-13(2)8-18(15(27)4)20(28)10-26-11-25-22-21(23(26)29)14(3)16(5)30-22/h6-9,11H,10H2,1-5H3.
What are the key properties of 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 423.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24653697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).