3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid

C20H16O2S — CID 67174329

IUPAC3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(-c2ccccc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C20H16O2S/c1-14(20(21)22)12-17-13-18(15-8-4-2-5-9-15)19(23-17)16-10-6-3-7-11-16/h2-13H,1H3,(H,21,22)
InChIKeyDEBDJQDSWAKXSF-UHFFFAOYSA-N
MW320.41 g/mol
LogP5.57
Rot. Bonds4

About 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid

3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid (PubChem CID 67174329) has the molecular formula C20H16O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid
PubChem CID67174329
Molecular FormulaC20H16O2S
Molecular Weight320.41 g/mol
Exact Mass320.09
IUPAC Name3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(-c2ccccc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C20H16O2S/c1-14(20(21)22)12-17-13-18(15-8-4-2-5-9-15)19(23-17)16-10-6-3-7-11-16/h2-13H,1H3,(H,21,22)
InChIKeyDEBDJQDSWAKXSF-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.41
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid
CID 142073122
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
CID 170873106
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720
3-[5-(3-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79726796
3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79725688
N,N-dimethyl-4,5-diphenylthiophene-2-carboxamide
CID 20823378
4,5-diphenylthiophene-2-sulfonyl chloride
CID 22400918
(E)-3-[3-(2-fluorophenyl)phenyl]-2-methylprop-2-enoic acid
CID 170873482
(E)-3-(4-bromo-5-nitrothiophen-2-yl)-2-methylprop-2-enoic acid
CID 164655929
(E)-3-(5-ethylthiophen-2-yl)-2-methylprop-2-enoic acid
CID 55255248
3-[5-(4-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79726680
3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 67030188

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid (CID 67174329) is 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid is CC(=Cc1cc(-c2ccccc2)c(-c2ccccc2)s1)C(=O)O.
What is the InChIKey of 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is DEBDJQDSWAKXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2S/c1-14(20(21)22)12-17-13-18(15-8-4-2-5-9-15)19(23-17)16-10-6-3-7-11-16/h2-13H,1H3,(H,21,22).
What are the key properties of 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid?
3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 320.41 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diphenylthiophen-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 67174329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).