(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid

C12H11NO2S — CID 43350577

IUPAC(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCn1cccc1/C=C(\C(=O)O)c1cccs1
InChIInChI=1S/C12H11NO2S/c1-13-6-2-4-9(13)8-10(12(14)15)11-5-3-7-16-11/h2-8H,1H3,(H,14,15)/b10-8-
InChIKeyHYCCQKZNQYZQNH-NTMALXAHSA-N
MW233.29 g/mol
LogP2.71
Rot. Bonds3

About (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 43350577) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID43350577
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCn1cccc1/C=C(\C(=O)O)c1cccs1
InChIInChI=1S/C12H11NO2S/c1-13-6-2-4-9(13)8-10(12(14)15)11-5-3-7-16-11/h2-8H,1H3,(H,14,15)/b10-8-
InChIKeyHYCCQKZNQYZQNH-NTMALXAHSA-N
XLogP2.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-2-carboxamide
CID 6880392
(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43169990
(E)-3-(3-methylthiophen-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343993
3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 77113620
3-(1-methyl-2-sulfanylidene-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one
CID 4169973
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6862500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid (CID 43350577) is (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid is Cn1cccc1/C=C(\C(=O)O)c1cccs1.
What is the InChIKey of (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is HYCCQKZNQYZQNH-NTMALXAHSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-13-6-2-4-9(13)8-10(12(14)15)11-5-3-7-16-11/h2-8H,1H3,(H,14,15)/b10-8-.
What are the key properties of (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 233.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 43350577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).