tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate

C23H27Cl2N3O4S — CID 175163027

About tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate (PubChem CID 175163027) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
• PubChem CID: 175163027
• Molecular Formula: C23H27Cl2N3O4S
• Molecular Weight: 512.46 g/mol
• Exact Mass: 511.11
• IUPAC Name: tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
• SMILES: CC(C)NC(=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1SC[C@@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H27Cl2N3O4S/c1-12(2)26-20(29)14-10-28(9-13-6-7-15(24)16(25)8-13)21(30)18-17(11-33-19(14)18)27-22(31)32-23(3,4)5/h6-8,10,12,17H,9,11H2,1-5H3,(H,26,29)(H,27,31)/t17-/m0/s1
• InChIKey: YEQOAIAOKUWPBL-KRWDZBQOSA-N
• XLogP: 5.01
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate (CID 175163027) is tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate is CC(C)NC(=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1SC[C@@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

The InChIKey is YEQOAIAOKUWPBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c1-12(2)26-20(29)14-10-28(9-13-6-7-15(24)16(25)8-13)21(30)18-17(11-33-19(14)18)27-22(31)32-23(3,4)5/h6-8,10,12,17H,9,11H2,1-5H3,(H,26,29)(H,27,31)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate has a molecular weight of 512.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 175163027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).