tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate

C18H23NO2S — CID 21030874

IUPACtert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CCCc2ccccc2)sc1N
InChIInChI=1S/C18H23NO2S/c1-18(2,3)21-17(20)15-12-14(22-16(15)19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11,19H2,1-3H3
InChIKeyNVVPTPGPZOJOSH-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate

tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate (PubChem CID 21030874) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate
PubChem CID21030874
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nametert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CCCc2ccccc2)sc1N
InChIInChI=1S/C18H23NO2S/c1-18(2,3)21-17(20)15-12-14(22-16(15)19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11,19H2,1-3H3
InChIKeyNVVPTPGPZOJOSH-UHFFFAOYSA-N
XLogP4.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-amino-5-decylthiophene-3-carboxylate
CID 21030833
tert-butyl 3-phenylpropyl carbonate
CID 24789021
methyl 2-amino-5-[2-(4-methylphenyl)ethyl]thiophene-3-carboxylate
CID 118053542
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
ethyl 2-amino-5-[2-[4-(hydroxymethyl)phenyl]ethyl]thiophene-3-carboxylate
CID 118053540
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
tert-butyl carbamate;propylbenzene
CID 146635957
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
CID 91177366

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate (CID 21030874) is tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate is CC(C)(C)OC(=O)c1cc(CCCc2ccccc2)sc1N.
What is the InChIKey of tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate?
The InChIKey is NVVPTPGPZOJOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-18(2,3)21-17(20)15-12-14(22-16(15)19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11,19H2,1-3H3.
What are the key properties of tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate?
tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate has a molecular weight of 317.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 21030874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).