3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one

C18H15N3OS — CID 705278

IUPAC3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C18H15N3OS/c1-12-8-9-13(2)21(12)20-11-19-17-15(18(20)22)10-16(23-17)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyQBJMILOEJHLDCC-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.85
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one

3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 705278) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID705278
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C18H15N3OS/c1-12-8-9-13(2)21(12)20-11-19-17-15(18(20)22)10-16(23-17)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyQBJMILOEJHLDCC-UHFFFAOYSA-N
XLogP3.85
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenyl-3-(1H-pyrrol-1-yl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 706035
3-(2,5-Dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 711116
3-(2,5-Dimethylpyrrol-1-yl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 703898
3-(2,5-Dimethylpyrrol-1-yl)-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 706115
3-(2,5-dimethyl-1H-pyrrol-1-yl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 711152
2-Methyl-6-phenyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
CID 1228645
3-(1H-pyrrol-1-yl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 1279895
4-(2,5-Dimethylpyrrol-1-yl)-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1537055
11-(2,5-Dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2308073
3-{[(1E)-(1-methyl-1H-indol-3-yl)methylene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 9555296
3-[(2-pyridinylmethylene)amino]-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 6859799
2-Methyl-3-pyrrol-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 706118

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 705278) is 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)n1-n1cnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QBJMILOEJHLDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12-8-9-13(2)21(12)20-11-19-17-15(18(20)22)10-16(23-17)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 321.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 705278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).