4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C31H35N5O8S — CID 68598717

About 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68598717) has the molecular formula C31H35N5O8S and a molecular weight of 637.72 g/mol. Its IUPAC name is 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68598717
• Molecular Formula: C31H35N5O8S
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.22
• IUPAC Name: 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCc4ccsc4C3)c3ccccc3n2)CC1
• InChI: InChI=1S/C31H35N5O8S/c1-2-43-31(42)35-14-12-34(13-15-35)30(41)23(7-8-28(38)39)33-29(40)24-17-25(21-5-3-4-6-22(21)32-24)44-19-27(37)36-11-9-20-10-16-45-26(20)18-36/h3-6,10,16-17,23H,2,7-9,11-15,18-19H2,1H3,(H,33,40)(H,38,39)
• InChIKey: DJSVOWXSOQLTIW-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68598717) is 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCc4ccsc4C3)c3ccccc3n2)CC1.

What is the InChIKey of 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is DJSVOWXSOQLTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O8S/c1-2-43-31(42)35-14-12-34(13-15-35)30(41)23(7-8-28(38)39)33-29(40)24-17-25(21-5-3-4-6-22(21)32-24)44-19-27(37)36-11-9-20-10-16-45-26(20)18-36/h3-6,10,16-17,23H,2,7-9,11-15,18-19H2,1H3,(H,33,40)(H,38,39).

What are the key properties of 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 637.72 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68598717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).