3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile

C20H26N4OS — CID 94110109

About 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile

3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile (PubChem CID 94110109) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
• PubChem CID: 94110109
• Molecular Formula: C20H26N4OS
• Molecular Weight: 370.52 g/mol
• Exact Mass: 370.18
• IUPAC Name: 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
• SMILES: CC[C@@H]1c2ccsc2CCN1C(=O)CCc1c(C)nn(CCC#N)c1C
• InChI: InChI=1S/C20H26N4OS/c1-4-18-17-9-13-26-19(17)8-12-23(18)20(25)7-6-16-14(2)22-24(15(16)3)11-5-10-21/h9,13,18H,4-8,11-12H2,1-3H3/t18-/m1/s1
• InChIKey: BPZNEDJBHQIHAJ-GOSISDBHSA-N
• XLogP: 3.94
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile (CID 94110109) is 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile is CC[C@@H]1c2ccsc2CCN1C(=O)CCc1c(C)nn(CCC#N)c1C.

What is the InChIKey of 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?

The InChIKey is BPZNEDJBHQIHAJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-4-18-17-9-13-26-19(17)8-12-23(18)20(25)7-6-16-14(2)22-24(15(16)3)11-5-10-21/h9,13,18H,4-8,11-12H2,1-3H3/t18-/m1/s1.

What are the key properties of 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?

3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile has a molecular weight of 370.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 94110109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).