(2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid

C22H23FN4O7S — CID 90105510

About (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid (PubChem CID 90105510) has the molecular formula C22H23FN4O7S and a molecular weight of 506.51 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid
• PubChem CID: 90105510
• Molecular Formula: C22H23FN4O7S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2cc3c(s2)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC3)c(F)c1
• InChI: InChI=1S/C22H23FN4O7S/c23-13-7-12(20(24)25)1-3-15(13)34-22(33)16-8-11-5-6-27(9-17(11)35-16)10-18(28)26-14(21(31)32)2-4-19(29)30/h1,3,7-8,14H,2,4-6,9-10H2,(H3,24,25)(H,26,28)(H,29,30)(H,31,32)/t14-/m0/s1
• InChIKey: KPYBHHWXHUIEKU-AWEZNQCLSA-N
• XLogP: 1.18
• TPSA: 183.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid (CID 90105510) is (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2cc3c(s2)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC3)c(F)c1.

What is the InChIKey of (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid?

The InChIKey is KPYBHHWXHUIEKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23FN4O7S/c23-13-7-12(20(24)25)1-3-15(13)34-22(33)16-8-11-5-6-27(9-17(11)35-16)10-18(28)26-14(21(31)32)2-4-19(29)30/h1,3,7-8,14H,2,4-6,9-10H2,(H3,24,25)(H,26,28)(H,29,30)(H,31,32)/t14-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid?

(2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid has a molecular weight of 506.51 g/mol, XLogP of 1.18, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 90105510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).