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

C28H29FN4O4S — CID 70244552

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

ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate (PubChem CID 70244552) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
• PubChem CID: 70244552
• Molecular Formula: C28H29FN4O4S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.19
• IUPAC Name: ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCc3sc(CC(=O)OCC)cc3C2)cc1
• InChI: InChI=1S/C28H29FN4O4S/c1-2-37-25(34)15-22-14-20-16-33(12-11-24(20)38-22)28(36)23(13-17-3-9-21(29)10-4-17)32-27(35)19-7-5-18(6-8-19)26(30)31/h3-10,14,23H,2,11-13,15-16H2,1H3,(H3,30,31)(H,32,35)/t23-/m0/s1
• InChIKey: LESTVWPPXHYYIQ-QHCPKHFHSA-N
• XLogP: 3.20
• TPSA: 125.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.20
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 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate (CID 70244552) is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate.

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

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

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

The InChIKey is LESTVWPPXHYYIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-2-37-25(34)15-22-14-20-16-33(12-11-24(20)38-22)28(36)23(13-17-3-9-21(29)10-4-17)32-27(35)19-7-5-18(6-8-19)26(30)31/h3-10,14,23H,2,11-13,15-16H2,1H3,(H3,30,31)(H,32,35)/t23-/m0/s1.

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

ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate has a molecular weight of 536.63 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate is sourced from PubChem (CID 70244552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).