(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid

C14H11ClO2S — CID 43331640

IUPAC(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)O)s2)c(Cl)c1
InChIInChI=1S/C14H11ClO2S/c1-9-2-5-11(12(15)8-9)13-6-3-10(18-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+
InChIKeyYFMACFNJNOQREH-QPJJXVBHSA-N
MW278.76 g/mol
LogP4.47
Rot. Bonds3

About (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 43331640) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID43331640
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)O)s2)c(Cl)c1
InChIInChI=1S/C14H11ClO2S/c1-9-2-5-11(12(15)8-9)13-6-3-10(18-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+
InChIKeyYFMACFNJNOQREH-QPJJXVBHSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.47
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

3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 77004154
3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 79050471
(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107630203
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43555989
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
CID 71398985
(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331633
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 107615051
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid (CID 43331640) is (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid is Cc1ccc(-c2ccc(/C=C/C(=O)O)s2)c(Cl)c1.
What is the InChIKey of (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YFMACFNJNOQREH-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-9-2-5-11(12(15)8-9)13-6-3-10(18-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+.
What are the key properties of (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 278.76 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 43331640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).