3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide

C19H19ClFN2O2S+ — CID 9120449

About 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9120449) has the molecular formula C19H19ClFN2O2S+ and a molecular weight of 393.89 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 9120449
• Molecular Formula: C19H19ClFN2O2S+
• Molecular Weight: 393.89 g/mol
• Exact Mass: 393.08
• IUPAC Name: 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1sc2cc(F)ccc2c1Cl
• InChI: InChI=1S/C19H18ClFN2O2S/c20-17-13-6-5-12(21)10-16(13)26-18(17)19(24)22-11-14(15-4-3-9-25-15)23-7-1-2-8-23/h3-6,9-10,14H,1-2,7-8,11H2,(H,22,24)/p+1/t14-/m0/s1
• InChIKey: MXKFAZJPCKELEC-AWEZNQCLSA-O
• XLogP: 3.44
• TPSA: 46.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.89
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide (CID 9120449) is 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide is O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1sc2cc(F)ccc2c1Cl.

What is the InChIKey of 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide?

The InChIKey is MXKFAZJPCKELEC-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H18ClFN2O2S/c20-17-13-6-5-12(21)10-16(13)26-18(17)19(24)22-11-14(15-4-3-9-25-15)23-7-1-2-8-23/h3-6,9-10,14H,1-2,7-8,11H2,(H,22,24)/p+1/t14-/m0/s1.

What are the key properties of 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide?

3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 393.89 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9120449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).