tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate

C29H35NO2S — CID 11751568

IUPACtert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate
SMILESCC(C)c1ccc(-c2ccc(/C(=C/CN(C)CC(=O)OC(C)(C)C)c3ccsc3)cc2)cc1
InChIInChI=1S/C29H35NO2S/c1-21(2)22-7-9-23(10-8-22)24-11-13-25(14-12-24)27(26-16-18-33-20-26)15-17-30(6)19-28(31)32-29(3,4)5/h7-16,18,20-21H,17,19H2,1-6H3/b27-15-
InChIKeyYFEBOSYRAKYREW-DICXZTSXSA-N
MW461.67 g/mol
LogP7.24
Rot. Bonds8

About tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate

tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate (PubChem CID 11751568) has the molecular formula C29H35NO2S and a molecular weight of 461.67 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate
PubChem CID11751568
Molecular FormulaC29H35NO2S
Molecular Weight461.67 g/mol
Exact Mass461.24
IUPAC Nametert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate
SMILESCC(C)c1ccc(-c2ccc(/C(=C/CN(C)CC(=O)OC(C)(C)C)c3ccsc3)cc2)cc1
InChIInChI=1S/C29H35NO2S/c1-21(2)22-7-9-23(10-8-22)24-11-13-25(14-12-24)27(26-16-18-33-20-26)15-17-30(6)19-28(31)32-29(3,4)5/h7-16,18,20-21H,17,19H2,1-6H3/b27-15-
InChIKeyYFEBOSYRAKYREW-DICXZTSXSA-N
XLogP7.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate (CID 11751568) is tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate is CC(C)c1ccc(-c2ccc(/C(=C/CN(C)CC(=O)OC(C)(C)C)c3ccsc3)cc2)cc1.
What is the InChIKey of tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate?
The InChIKey is YFEBOSYRAKYREW-DICXZTSXSA-N. The full InChI is InChI=1S/C29H35NO2S/c1-21(2)22-7-9-23(10-8-22)24-11-13-25(14-12-24)27(26-16-18-33-20-26)15-17-30(6)19-28(31)32-29(3,4)5/h7-16,18,20-21H,17,19H2,1-6H3/b27-15-.
What are the key properties of tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate?
tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate has a molecular weight of 461.67 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[(Z)-3-[4-(4-propan-2-ylphenyl)phenyl]-3-thiophen-3-ylprop-2-enyl]amino]acetate is sourced from PubChem (CID 11751568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).