(3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile

C24H19N7O2S — CID 170772845

About (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile

(3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile (PubChem CID 170772845) has the molecular formula C24H19N7O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

• Compound Name: (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile
• PubChem CID: 170772845
• Molecular Formula: C24H19N7O2S
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.13
• IUPAC Name: (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile
• SMILES: C=C/C(C)=C(\C(=C)C#N)c1cc2c(s1)c(=O)n(-c1cncc3cnn(C)c13)c(=O)n2CCC#N
• InChI: InChI=1S/C24H19N7O2S/c1-5-14(2)20(15(3)10-26)19-9-17-22(34-19)23(32)31(24(33)30(17)8-6-7-25)18-13-27-11-16-12-28-29(4)21(16)18/h5,9,11-13H,1,3,6,8H2,2,4H3/b20-14+
• InChIKey: RQPQSPWFMJQRPU-XSFVSMFZSA-N
• XLogP: 3.45
• TPSA: 122.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile?

The IUPAC name of (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile (CID 170772845) is (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile.

What is the SMILES notation for (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile?

The canonical SMILES for (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile is C=C/C(C)=C(\C(=C)C#N)c1cc2c(s1)c(=O)n(-c1cncc3cnn(C)c13)c(=O)n2CCC#N.

What is the InChIKey of (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile?

The InChIKey is RQPQSPWFMJQRPU-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H19N7O2S/c1-5-14(2)20(15(3)10-26)19-9-17-22(34-19)23(32)31(24(33)30(17)8-6-7-25)18-13-27-11-16-12-28-29(4)21(16)18/h5,9,11-13H,1,3,6,8H2,2,4H3/b20-14+.

What are the key properties of (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile?

(3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 469.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-methyl-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 170772845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).