2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

C24H29Cl2N3O3S — CID 67594619

About 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (PubChem CID 67594619) has the molecular formula C24H29Cl2N3O3S and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
• PubChem CID: 67594619
• Molecular Formula: C24H29Cl2N3O3S
• Molecular Weight: 510.49 g/mol
• Exact Mass: 509.13
• IUPAC Name: 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc2sc(C(C)(C(=O)O)c3cc(O[C@H]4CCNC4)ccc3CC)cc2c1
• InChI: InChI=1S/C24H27N3O3S.2ClH/c1-3-14-4-6-17(30-18-8-9-27-13-18)12-19(14)24(2,23(28)29)21-11-16-10-15(22(25)26)5-7-20(16)31-21;;/h4-7,10-12,18,27H,3,8-9,13H2,1-2H3,(H3,25,26)(H,28,29);2*1H/t18-,24?;;/m0../s1
• InChIKey: DVAZFGKKMCRVFS-ZCWSWMAGSA-N
• XLogP: 4.72
• TPSA: 108.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The IUPAC name of 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (CID 67594619) is 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

What is the SMILES notation for 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The canonical SMILES for 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2sc(C(C)(C(=O)O)c3cc(O[C@H]4CCNC4)ccc3CC)cc2c1.

What is the InChIKey of 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The InChIKey is DVAZFGKKMCRVFS-ZCWSWMAGSA-N. The full InChI is InChI=1S/C24H27N3O3S.2ClH/c1-3-14-4-6-17(30-18-8-9-27-13-18)12-19(14)24(2,23(28)29)21-11-16-10-15(22(25)26)5-7-20(16)31-21;;/h4-7,10-12,18,27H,3,8-9,13H2,1-2H3,(H3,25,26)(H,28,29);2*1H/t18-,24?;;/m0../s1.

What are the key properties of 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride has a molecular weight of 510.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 67594619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).