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

C19H17N3OS — CID 711116

IUPAC3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C19H17N3OS/c1-12-9-10-13(2)21(12)22-14(3)20-18-16(19(22)23)11-17(24-18)15-7-5-4-6-8-15/h4-11H,1-3H3
InChIKeyNTBYDQWJYWLNKC-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.16
Rot. Bonds2

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

3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 711116) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID711116
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C19H17N3OS/c1-12-9-10-13(2)21(12)22-14(3)20-18-16(19(22)23)11-17(24-18)15-7-5-4-6-8-15/h4-11H,1-3H3
InChIKeyNTBYDQWJYWLNKC-UHFFFAOYSA-N
XLogP4.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 711116) is 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NTBYDQWJYWLNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-12-9-10-13(2)21(12)22-14(3)20-18-16(19(22)23)11-17(24-18)15-7-5-4-6-8-15/h4-11H,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-(2,5-dimethylpyrrol-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 335.43 g/mol, XLogP of 4.16, 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)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 711116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).