propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

C25H29Cl2F2NO4S — CID 143400791

IUPACpropan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2CCCC(F)(F)c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C25H29Cl2F2NO4S/c1-16(2)34-23(31)22-8-7-21(35-22)6-4-11-30-20(9-12-33-24(30)32)5-3-10-25(28,29)17-13-18(26)15-19(27)14-17/h7-8,13-16,20H,3-6,9-12H2,1-2H3/t20-/m0/s1
InChIKeyPBKYNBHRIMQUBG-FQEVSTJZSA-N
MW548.48 g/mol
LogP7.73
Rot. Bonds11

About propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 143400791) has the molecular formula C25H29Cl2F2NO4S and a molecular weight of 548.48 g/mol. Its IUPAC name is propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
PubChem CID143400791
Molecular FormulaC25H29Cl2F2NO4S
Molecular Weight548.48 g/mol
Exact Mass547.12
IUPAC Namepropan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2CCCC(F)(F)c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C25H29Cl2F2NO4S/c1-16(2)34-23(31)22-8-7-21(35-22)6-4-11-30-20(9-12-33-24(30)32)5-3-10-25(28,29)17-13-18(26)15-19(27)14-17/h7-8,13-16,20H,3-6,9-12H2,1-2H3/t20-/m0/s1
InChIKeyPBKYNBHRIMQUBG-FQEVSTJZSA-N
XLogP7.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (CID 143400791) is propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2CCCC(F)(F)c2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The InChIKey is PBKYNBHRIMQUBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29Cl2F2NO4S/c1-16(2)34-23(31)22-8-7-21(35-22)6-4-11-30-20(9-12-33-24(30)32)5-3-10-25(28,29)17-13-18(26)15-19(27)14-17/h7-8,13-16,20H,3-6,9-12H2,1-2H3/t20-/m0/s1.
What are the key properties of propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 548.48 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[(4S)-4-[4-(3,5-dichlorophenyl)-4,4-difluorobutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 143400791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).