N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

C17H26N3O2S+ — CID 11935573

About N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 11935573) has the molecular formula C17H26N3O2S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
• PubChem CID: 11935573
• Molecular Formula: C17H26N3O2S+
• Molecular Weight: 336.48 g/mol
• Exact Mass: 336.17
• IUPAC Name: N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
• SMILES: CC[C@@H](C)NC(=O)NC(=O)C[NH+]1CCc2sccc2[C@@H]1C1CC1
• InChI: InChI=1S/C17H25N3O2S/c1-3-11(2)18-17(22)19-15(21)10-20-8-6-14-13(7-9-23-14)16(20)12-4-5-12/h7,9,11-12,16H,3-6,8,10H2,1-2H3,(H2,18,19,21,22)/p+1/t11-,16+/m1/s1
• InChIKey: XAGMUVFSHHBCGW-BZNIZROVSA-O
• XLogP: 1.26
• TPSA: 62.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?

The IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 11935573) is N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

What is the SMILES notation for N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?

The canonical SMILES for N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is CC[C@@H](C)NC(=O)NC(=O)C[NH+]1CCc2sccc2[C@@H]1C1CC1.

What is the InChIKey of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?

The InChIKey is XAGMUVFSHHBCGW-BZNIZROVSA-O. The full InChI is InChI=1S/C17H25N3O2S/c1-3-11(2)18-17(22)19-15(21)10-20-8-6-14-13(7-9-23-14)16(20)12-4-5-12/h7,9,11-12,16H,3-6,8,10H2,1-2H3,(H2,18,19,21,22)/p+1/t11-,16+/m1/s1.

What are the key properties of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?

N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 336.48 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 11935573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).