3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C47H43ClN6O11S2 — CID 177123897

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177123897) has the molecular formula C47H43ClN6O11S2 and a molecular weight of 967.48 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177123897
• Molecular Formula: C47H43ClN6O11S2
• Molecular Weight: 967.48 g/mol
• Exact Mass: 966.21
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc5oc(N6CCC(c7ccc8c9c(cccc79)C(=O)N8C7CCC(=O)NC7=O)CC6)nc5c4)CC3)c2)c1Cl
• InChI: InChI=1S/C47H43ClN6O11S2/c48-40-41(64-23-38(56)57)43(46(60)61)66-42(40)27-3-1-4-29(22-27)49-28-15-19-53(20-16-28)67(62,63)24-25-7-11-36-33(21-25)50-47(65-36)52-17-13-26(14-18-52)30-8-9-34-39-31(30)5-2-6-32(39)45(59)54(34)35-10-12-37(55)51-44(35)58/h1-9,11,21-22,26,28,35,49H,10,12-20,23-24H2,(H,56,57)(H,60,61)(H,51,55,58)
• InChIKey: DRPDMMIZIAHSSU-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 228.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.48
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177123897) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc5oc(N6CCC(c7ccc8c9c(cccc79)C(=O)N8C7CCC(=O)NC7=O)CC6)nc5c4)CC3)c2)c1Cl.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is DRPDMMIZIAHSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43ClN6O11S2/c48-40-41(64-23-38(56)57)43(46(60)61)66-42(40)27-3-1-4-29(22-27)49-28-15-19-53(20-16-28)67(62,63)24-25-7-11-36-33(21-25)50-47(65-36)52-17-13-26(14-18-52)30-8-9-34-39-31(30)5-2-6-32(39)45(59)54(34)35-10-12-37(55)51-44(35)58/h1-9,11,21-22,26,28,35,49H,10,12-20,23-24H2,(H,56,57)(H,60,61)(H,51,55,58).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 967.48 g/mol, XLogP of 7.08, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177123897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).