ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride

C24H29Cl2N3O3S — CID 70104374

About ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride

ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride (PubChem CID 70104374) has the molecular formula C24H29Cl2N3O3S and a molecular weight of 510.49 g/mol. Its IUPAC name is ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
• PubChem CID: 70104374
• Molecular Formula: C24H29Cl2N3O3S
• Molecular Weight: 510.49 g/mol
• Exact Mass: 509.13
• IUPAC Name: ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)OCC)c3ccc(O[C@H]4CCNC4)cc3)sc2c1
• InChI: InChI=1S/C24H27N3O3S.2ClH/c1-2-29-24(28)21(15-5-7-18(8-6-15)30-19-9-10-27-14-19)13-20-11-16-3-4-17(23(25)26)12-22(16)31-20;;/h3-8,11-12,19,21,27H,2,9-10,13-14H2,1H3,(H3,25,26);2*1H/t19-,21?;;/m0../s1
• InChIKey: DVISNIXPOFDCMD-DAUSETMNSA-N
• XLogP: 4.66
• TPSA: 97.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride?

The IUPAC name of ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride (CID 70104374) is ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride.

What is the SMILES notation for ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride?

The canonical SMILES for ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)OCC)c3ccc(O[C@H]4CCNC4)cc3)sc2c1.

What is the InChIKey of ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride?

The InChIKey is DVISNIXPOFDCMD-DAUSETMNSA-N. The full InChI is InChI=1S/C24H27N3O3S.2ClH/c1-2-29-24(28)21(15-5-7-18(8-6-15)30-19-9-10-27-14-19)13-20-11-16-3-4-17(23(25)26)12-22(16)31-20;;/h3-8,11-12,19,21,27H,2,9-10,13-14H2,1H3,(H3,25,26);2*1H/t19-,21?;;/m0../s1.

What are the key properties of ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride?

ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride has a molecular weight of 510.49 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride is sourced from PubChem (CID 70104374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).