[(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid

C29H38ClN3O6S — CID 87259683

About [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 87259683) has the molecular formula C29H38ClN3O6S and a molecular weight of 592.16 g/mol. Its IUPAC name is [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 87259683
• Molecular Formula: C29H38ClN3O6S
• Molecular Weight: 592.16 g/mol
• Exact Mass: 591.22
• IUPAC Name: [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid
• SMILES: CCOC(OCC)[C@H](C)N(Cc1csc2ccc(Cl)nc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)O
• InChI: InChI=1S/C29H38ClN3O6S/c1-7-37-27(38-8-2)18(3)33(16-20-17-40-23-13-14-24(30)32-25(20)23)26(34)22(31-28(35)36)15-19-9-11-21(12-10-19)39-29(4,5)6/h9-14,17-18,22,27,31H,7-8,15-16H2,1-6H3,(H,35,36)/t18-,22-/m0/s1
• InChIKey: MUVAYSSSNLYIMR-AVRDEDQJSA-N
• XLogP: 6.12
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.16
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid (CID 87259683) is [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid is CCOC(OCC)[C@H](C)N(Cc1csc2ccc(Cl)nc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)O.

What is the InChIKey of [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is MUVAYSSSNLYIMR-AVRDEDQJSA-N. The full InChI is InChI=1S/C29H38ClN3O6S/c1-7-37-27(38-8-2)18(3)33(16-20-17-40-23-13-14-24(30)32-25(20)23)26(34)22(31-28(35)36)15-19-9-11-21(12-10-19)39-29(4,5)6/h9-14,17-18,22,27,31H,7-8,15-16H2,1-6H3,(H,35,36)/t18-,22-/m0/s1.

What are the key properties of [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid?

[(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 592.16 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5-chlorothieno[3,2-b]pyridin-3-yl)methyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 87259683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).