tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate

C30H31BrF2N2O3S — CID 166345706

IUPACtert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCSc1cccc(C(NC(=O)CC2(c3ccc(Br)cc3)CN(C(=O)OC(C)(C)C)C2)c2cc(F)ccc2F)c1
InChIInChI=1S/C30H31BrF2N2O3S/c1-29(2,3)38-28(37)35-17-30(18-35,20-8-10-21(31)11-9-20)16-26(36)34-27(19-6-5-7-23(14-19)39-4)24-15-22(32)12-13-25(24)33/h5-15,27H,16-18H2,1-4H3,(H,34,36)
InChIKeyCMESSWRSVVESPD-UHFFFAOYSA-N
MW617.56 g/mol
LogP7.23
Rot. Bonds7

About tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 166345706) has the molecular formula C30H31BrF2N2O3S and a molecular weight of 617.56 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate
PubChem CID166345706
Molecular FormulaC30H31BrF2N2O3S
Molecular Weight617.56 g/mol
Exact Mass616.12
IUPAC Nametert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCSc1cccc(C(NC(=O)CC2(c3ccc(Br)cc3)CN(C(=O)OC(C)(C)C)C2)c2cc(F)ccc2F)c1
InChIInChI=1S/C30H31BrF2N2O3S/c1-29(2,3)38-28(37)35-17-30(18-35,20-8-10-21(31)11-9-20)16-26(36)34-27(19-6-5-7-23(14-19)39-4)24-15-22(32)12-13-25(24)33/h5-15,27H,16-18H2,1-4H3,(H,34,36)
InChIKeyCMESSWRSVVESPD-UHFFFAOYSA-N
XLogP7.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.56
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate (CID 166345706) is tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate is CSc1cccc(C(NC(=O)CC2(c3ccc(Br)cc3)CN(C(=O)OC(C)(C)C)C2)c2cc(F)ccc2F)c1.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is CMESSWRSVVESPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrF2N2O3S/c1-29(2,3)38-28(37)35-17-30(18-35,20-8-10-21(31)11-9-20)16-26(36)34-27(19-6-5-7-23(14-19)39-4)24-15-22(32)12-13-25(24)33/h5-15,27H,16-18H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 617.56 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-3-[2-[[(2,5-difluorophenyl)-(3-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 166345706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).