N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide

C18H26N4O2S — CID 9050116

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide (PubChem CID 9050116) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
• PubChem CID: 9050116
• Molecular Formula: C18H26N4O2S
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.18
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
• SMILES: CC(C)NC(=O)CN(C)CCC(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C18H26N4O2S/c1-12(2)20-17(24)11-22(3)9-8-16(23)21-18-14(10-19)13-6-4-5-7-15(13)25-18/h12H,4-9,11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: VSFXTIHTNQSYNZ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide (CID 9050116) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide is CC(C)NC(=O)CN(C)CCC(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?

The InChIKey is VSFXTIHTNQSYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-12(2)20-17(24)11-22(3)9-8-16(23)21-18-14(10-19)13-6-4-5-7-15(13)25-18/h12H,4-9,11H2,1-3H3,(H,20,24)(H,21,23).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide has a molecular weight of 362.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide is sourced from PubChem (CID 9050116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).