[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C21H25NO4S — CID 68799450

IUPAC[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCCN(C(=O)CCC1CCCC1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C21H25NO4S/c1-2-22(19(23)13-12-15-8-6-7-9-15)17-14-18(16-10-4-3-5-11-16)27-20(17)26-21(24)25/h3-5,10-11,14-15H,2,6-9,12-13H2,1H3,(H,24,25)
InChIKeyIGSGCJPWAHHNGI-UHFFFAOYSA-N
MW387.50 g/mol
LogP5.80
Rot. Bonds7

About [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68799450) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68799450
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCCN(C(=O)CCC1CCCC1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C21H25NO4S/c1-2-22(19(23)13-12-15-8-6-7-9-15)17-14-18(16-10-4-3-5-11-16)27-20(17)26-21(24)25/h3-5,10-11,14-15H,2,6-9,12-13H2,1H3,(H,24,25)
InChIKeyIGSGCJPWAHHNGI-UHFFFAOYSA-N
XLogP5.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68799450) is [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is CCN(C(=O)CCC1CCCC1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is IGSGCJPWAHHNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-2-22(19(23)13-12-15-8-6-7-9-15)17-14-18(16-10-4-3-5-11-16)27-20(17)26-21(24)25/h3-5,10-11,14-15H,2,6-9,12-13H2,1H3,(H,24,25).
What are the key properties of [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 387.50 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).