(4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate

C21H21NO3S — CID 56631380

IUPAC(4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C21H21NO3S/c1-3-22(4-2)21(24)25-18-17(23)19(15-11-7-5-8-12-15)26-20(18)16-13-9-6-10-14-16/h5-14,23H,3-4H2,1-2H3
InChIKeyRVDFJQMMJPPQES-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.63
Rot. Bonds5

About (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate

(4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate (PubChem CID 56631380) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate
PubChem CID56631380
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C21H21NO3S/c1-3-22(4-2)21(24)25-18-17(23)19(15-11-7-5-8-12-15)26-20(18)16-13-9-6-10-14-16/h5-14,23H,3-4H2,1-2H3
InChIKeyRVDFJQMMJPPQES-UHFFFAOYSA-N
XLogP5.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate?
The IUPAC name of (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate (CID 56631380) is (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate.
What is the SMILES notation for (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate?
The canonical SMILES for (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O.
What is the InChIKey of (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate?
The InChIKey is RVDFJQMMJPPQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-3-22(4-2)21(24)25-18-17(23)19(15-11-7-5-8-12-15)26-20(18)16-13-9-6-10-14-16/h5-14,23H,3-4H2,1-2H3.
What are the key properties of (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate?
(4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate has a molecular weight of 367.47 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate is sourced from PubChem (CID 56631380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).