tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate

C24H26ClF2N3O4S — CID 175161264

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate (PubChem CID 175161264) has the molecular formula C24H26ClF2N3O4S and a molecular weight of 526.01 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
• PubChem CID: 175161264
• Molecular Formula: C24H26ClF2N3O4S
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.13
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CSc2c(C(=O)NC3CC(F)(F)C3)cn(Cc3ccc(Cl)cc3)c(=O)c21
• InChI: InChI=1S/C24H26ClF2N3O4S/c1-23(2,3)34-22(33)29-17-12-35-19-16(20(31)28-15-8-24(26,27)9-15)11-30(21(32)18(17)19)10-13-4-6-14(25)7-5-13/h4-7,11,15,17H,8-10,12H2,1-3H3,(H,28,31)(H,29,33)/t17-/m0/s1
• InChIKey: HBKHSCMSJVXBOR-KRWDZBQOSA-N
• XLogP: 4.75
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate (CID 175161264) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2c(C(=O)NC3CC(F)(F)C3)cn(Cc3ccc(Cl)cc3)c(=O)c21.

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

The InChIKey is HBKHSCMSJVXBOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26ClF2N3O4S/c1-23(2,3)34-22(33)29-17-12-35-19-16(20(31)28-15-8-24(26,27)9-15)11-30(21(32)18(17)19)10-13-4-6-14(25)7-5-13/h4-7,11,15,17H,8-10,12H2,1-3H3,(H,28,31)(H,29,33)/t17-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate has a molecular weight of 526.01 g/mol, XLogP of 4.75, 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-[(4-chlorophenyl)methyl]-7-[(3,3-difluorocyclobutyl)carbamoyl]-4-oxo-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 175161264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).