ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid

C31H34F3N5O8S2 — CID 70247387

About ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70247387) has the molecular formula C31H34F3N5O8S2 and a molecular weight of 725.77 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 70247387
• Molecular Formula: C31H34F3N5O8S2
• Molecular Weight: 725.77 g/mol
• Exact Mass: 725.18
• IUPAC Name: ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(NS(C)(=O)=O)cc2)C(=O)N2CCc3sc(CC(=O)OCC)cc3C2)cc1
• InChI: InChI=1S/C29H33N5O6S2.C2HF3O2/c1-3-40-26(35)16-23-15-21-17-34(13-12-25(21)41-23)29(37)24(14-18-4-10-22(11-5-18)33-42(2,38)39)32-28(36)20-8-6-19(7-9-20)27(30)31;3-2(4,5)1(6)7/h4-11,15,24,33H,3,12-14,16-17H2,1-2H3,(H3,30,31)(H,32,36);(H,6,7)/t24-;/m0./s1
• InChIKey: FWVLCRHTXWUJGC-JIDHJSLPSA-N
• XLogP: 3.07
• TPSA: 209.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.77
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid (CID 70247387) is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(NS(C)(=O)=O)cc2)C(=O)N2CCc3sc(CC(=O)OCC)cc3C2)cc1.

What is the InChIKey of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is FWVLCRHTXWUJGC-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H33N5O6S2.C2HF3O2/c1-3-40-26(35)16-23-15-21-17-34(13-12-25(21)41-23)29(37)24(14-18-4-10-22(11-5-18)33-42(2,38)39)32-28(36)20-8-6-19(7-9-20)27(30)31;3-2(4,5)1(6)7/h4-11,15,24,33H,3,12-14,16-17H2,1-2H3,(H3,30,31)(H,32,36);(H,6,7)/t24-;/m0./s1.

What are the key properties of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?

ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 725.77 g/mol, XLogP of 3.07, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70247387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).