3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

C25H30Cl2N4O3S — CID 139614565

About 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (PubChem CID 139614565) has the molecular formula C25H30Cl2N4O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
• PubChem CID: 139614565
• Molecular Formula: C25H30Cl2N4O3S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 536.14
• IUPAC Name: 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(CC)=N/[H])C4)cc3)cc2c1
• InChI: InChI=1S/C25H28N4O3S.2ClH/c1-2-23(26)29-10-9-19(14-29)32-18-6-3-15(4-7-18)21(25(30)31)13-20-12-17-11-16(24(27)28)5-8-22(17)33-20;;/h3-8,11-12,19,21,26H,2,9-10,13-14H2,1H3,(H3,27,28)(H,30,31);2*1H/b26-23+;;/t19-,21?;;/m0../s1
• InChIKey: OTGNRPYAQGFRBL-TUBASMANSA-N
• XLogP: 5.28
• TPSA: 123.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.28
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 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The IUPAC name of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (CID 139614565) is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

What is the SMILES notation for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The canonical SMILES for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(CC)=N/[H])C4)cc3)cc2c1.

What is the InChIKey of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The InChIKey is OTGNRPYAQGFRBL-TUBASMANSA-N. The full InChI is InChI=1S/C25H28N4O3S.2ClH/c1-2-23(26)29-10-9-19(14-29)32-18-6-3-15(4-7-18)21(25(30)31)13-20-12-17-11-16(24(27)28)5-8-22(17)33-20;;/h3-8,11-12,19,21,26H,2,9-10,13-14H2,1H3,(H3,27,28)(H,30,31);2*1H/b26-23+;;/t19-,21?;;/m0../s1.

What are the key properties of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride has a molecular weight of 537.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 139614565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).