3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C50H51ClN6O9S2 — CID 167470759

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470759) has the molecular formula C50H51ClN6O9S2 and a molecular weight of 979.58 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 167470759
• Molecular Formula: C50H51ClN6O9S2
• Molecular Weight: 979.58 g/mol
• Exact Mass: 978.28
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1SCc1cccc(NC(=O)N2CCC(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)c1
• InChI: InChI=1S/C50H51ClN6O9S2/c1-50(2)25-34(52-33-9-4-7-31(24-33)44-42(51)43(66-26-40(59)60)45(68-44)48(63)64)18-21-56(50)67-27-29-6-3-8-32(23-29)53-49(65)55-19-16-28(17-20-55)22-30-12-13-37-41-35(30)10-5-11-36(41)47(62)57(37)38-14-15-39(58)54-46(38)61/h3-13,23-24,28,34,38,52H,14-22,25-27H2,1-2H3,(H,53,65)(H,59,60)(H,63,64)(H,54,58,61)
• InChIKey: FOJKTQGAOPHBEV-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 197.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.58
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470759) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1SCc1cccc(NC(=O)N2CCC(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC2)c1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is FOJKTQGAOPHBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51ClN6O9S2/c1-50(2)25-34(52-33-9-4-7-31(24-33)44-42(51)43(66-26-40(59)60)45(68-44)48(63)64)18-21-56(50)67-27-29-6-3-8-32(23-29)53-49(65)55-19-16-28(17-20-55)22-30-12-13-37-41-35(30)10-5-11-36(41)47(62)57(37)38-14-15-39(58)54-46(38)61/h3-13,23-24,28,34,38,52H,14-22,25-27H2,1-2H3,(H,53,65)(H,59,60)(H,63,64)(H,54,58,61).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 979.58 g/mol, XLogP of 9.14, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carbonyl]amino]phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).