tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

C33H41ClFN3O7S2 — CID 167471188

IUPACtert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC(C)(C)C)sc(-c2cccc(N[C@@H]3CCN(S(=O)(=O)Cc4cc(N)ccc4F)C(C)(C)C3)c2)c1Cl
InChIInChI=1S/C33H41ClFN3O7S2/c1-7-43-26(39)18-44-28-27(34)29(46-30(28)31(40)45-32(2,3)4)20-9-8-10-23(16-20)37-24-13-14-38(33(5,6)17-24)47(41,42)19-21-15-22(36)11-12-25(21)35/h8-12,15-16,24,37H,7,13-14,17-19,36H2,1-6H3/t24-/m1/s1
InChIKeyMXYVDFZXZVRWFF-XMMPIXPASA-N
MW710.29 g/mol
LogP6.87
Rot. Bonds11

About tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (PubChem CID 167471188) has the molecular formula C33H41ClFN3O7S2 and a molecular weight of 710.29 g/mol. Its IUPAC name is tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
PubChem CID167471188
Molecular FormulaC33H41ClFN3O7S2
Molecular Weight710.29 g/mol
Exact Mass709.21
IUPAC Nametert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC(C)(C)C)sc(-c2cccc(N[C@@H]3CCN(S(=O)(=O)Cc4cc(N)ccc4F)C(C)(C)C3)c2)c1Cl
InChIInChI=1S/C33H41ClFN3O7S2/c1-7-43-26(39)18-44-28-27(34)29(46-30(28)31(40)45-32(2,3)4)20-9-8-10-23(16-20)37-24-13-14-38(33(5,6)17-24)47(41,42)19-21-15-22(36)11-12-25(21)35/h8-12,15-16,24,37H,7,13-14,17-19,36H2,1-6H3/t24-/m1/s1
InChIKeyMXYVDFZXZVRWFF-XMMPIXPASA-N
XLogP6.87
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.29
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (CID 167471188) is tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC(C)(C)C)sc(-c2cccc(N[C@@H]3CCN(S(=O)(=O)Cc4cc(N)ccc4F)C(C)(C)C3)c2)c1Cl.
What is the InChIKey of tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
The InChIKey is MXYVDFZXZVRWFF-XMMPIXPASA-N. The full InChI is InChI=1S/C33H41ClFN3O7S2/c1-7-43-26(39)18-44-28-27(34)29(46-30(28)31(40)45-32(2,3)4)20-9-8-10-23(16-20)37-24-13-14-38(33(5,6)17-24)47(41,42)19-21-15-22(36)11-12-25(21)35/h8-12,15-16,24,37H,7,13-14,17-19,36H2,1-6H3/t24-/m1/s1.
What are the key properties of tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?
tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate has a molecular weight of 710.29 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[[(4R)-1-[(5-amino-2-fluorophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 167471188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).