ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid

C16H19NO2S — CID 54172495

IUPACethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
SMILESCCN(CC(C)c1ccc(-c2ccsc2)cc1)C(=O)O
InChIInChI=1S/C16H19NO2S/c1-3-17(16(18)19)10-12(2)13-4-6-14(7-5-13)15-8-9-20-11-15/h4-9,11-12H,3,10H2,1-2H3,(H,18,19)
InChIKeyOVZSUQKSSFQKPH-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.52
Rot. Bonds5

About ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid

ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid (PubChem CID 54172495) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
PubChem CID54172495
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
SMILESCCN(CC(C)c1ccc(-c2ccsc2)cc1)C(=O)O
InChIInChI=1S/C16H19NO2S/c1-3-17(16(18)19)10-12(2)13-4-6-14(7-5-13)15-8-9-20-11-15/h4-9,11-12H,3,10H2,1-2H3,(H,18,19)
InChIKeyOVZSUQKSSFQKPH-UHFFFAOYSA-N
XLogP4.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
The IUPAC name of ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid (CID 54172495) is ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid.
What is the SMILES notation for ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
The canonical SMILES for ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid is CCN(CC(C)c1ccc(-c2ccsc2)cc1)C(=O)O.
What is the InChIKey of ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
The InChIKey is OVZSUQKSSFQKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-17(16(18)19)10-12(2)13-4-6-14(7-5-13)15-8-9-20-11-15/h4-9,11-12H,3,10H2,1-2H3,(H,18,19).
What are the key properties of ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid?
ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid has a molecular weight of 289.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid is sourced from PubChem (CID 54172495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).