5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C20H17N5OS — CID 51216615

IUPAC5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCCc1cc2c(=O)n(Cc3c(C#N)c(C)nn3-c3ccccc3)cnc2s1
InChIInChI=1S/C20H17N5OS/c1-3-15-9-16-19(27-15)22-12-24(20(16)26)11-18-17(10-21)13(2)23-25(18)14-7-5-4-6-8-14/h4-9,12H,3,11H2,1-2H3
InChIKeyBODFRZPBXVRNRQ-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.43
Rot. Bonds4

About 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 51216615) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID51216615
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCCc1cc2c(=O)n(Cc3c(C#N)c(C)nn3-c3ccccc3)cnc2s1
InChIInChI=1S/C20H17N5OS/c1-3-15-9-16-19(27-15)22-12-24(20(16)26)11-18-17(10-21)13(2)23-25(18)14-7-5-4-6-8-14/h4-9,12H,3,11H2,1-2H3
InChIKeyBODFRZPBXVRNRQ-UHFFFAOYSA-N
XLogP3.43
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 51216615) is 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is CCc1cc2c(=O)n(Cc3c(C#N)c(C)nn3-c3ccccc3)cnc2s1.
What is the InChIKey of 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is BODFRZPBXVRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-3-15-9-16-19(27-15)22-12-24(20(16)26)11-18-17(10-21)13(2)23-25(18)14-7-5-4-6-8-14/h4-9,12H,3,11H2,1-2H3.
What are the key properties of 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 375.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 51216615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).