(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C37H35Cl3N6O3S — CID 156822449

About (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 156822449) has the molecular formula C37H35Cl3N6O3S and a molecular weight of 750.15 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 156822449
• Molecular Formula: C37H35Cl3N6O3S
• Molecular Weight: 750.15 g/mol
• Exact Mass: 748.16
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc5c(Cl)c(CNC[C@@H]6CCC(=O)N6)sc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H35Cl3N6O3S/c1-49-37-20(15-41-17-22-9-12-31(47)44-22)8-11-28(46-37)27-7-3-6-26(34(27)39)25-5-2-4-24(33(25)38)21-14-29-36(43-16-21)35(40)30(50-29)19-42-18-23-10-13-32(48)45-23/h2-8,11,14,16,22-23,41-42H,9-10,12-13,15,17-19H2,1H3,(H,44,47)(H,45,48)/t22-,23-/m0/s1
• InChIKey: NMIGCVUPHPOHDU-GOTSBHOMSA-N
• XLogP: 7.40
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.15
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 156822449) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(Cl)c(CNC[C@@H]6CCC(=O)N6)sc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is NMIGCVUPHPOHDU-GOTSBHOMSA-N. The full InChI is InChI=1S/C37H35Cl3N6O3S/c1-49-37-20(15-41-17-22-9-12-31(47)44-22)8-11-28(46-37)27-7-3-6-26(34(27)39)25-5-2-4-24(33(25)38)21-14-29-36(43-16-21)35(40)30(50-29)19-42-18-23-10-13-32(48)45-23/h2-8,11,14,16,22-23,41-42H,9-10,12-13,15,17-19H2,1H3,(H,44,47)(H,45,48)/t22-,23-/m0/s1.

What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 750.15 g/mol, XLogP of 7.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 156822449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).