(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C14H11ClOS — CID 8858055

IUPAC(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cccc(Cl)c2)s1
InChIInChI=1S/C14H11ClOS/c1-10-5-6-13(17-10)7-8-14(16)11-3-2-4-12(15)9-11/h2-9H,1H3/b8-7+
InChIKeyIAXJYZYJCVWBOV-BQYQJAHWSA-N
MW262.76 g/mol
LogP4.61
Rot. Bonds3

About (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 8858055) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID8858055
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC Name(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cccc(Cl)c2)s1
InChIInChI=1S/C14H11ClOS/c1-10-5-6-13(17-10)7-8-14(16)11-3-2-4-12(15)9-11/h2-9H,1H3/b8-7+
InChIKeyIAXJYZYJCVWBOV-BQYQJAHWSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 84855212
(E)-N-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789534
1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 131632628
(E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 163409620
4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
CID 3813825
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
N'-(3-chlorobenzoyl)-5-methylthiophene-2-carbohydrazide
CID 27604628
(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571019
6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638146
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-chlorobenzohydrazide
CID 9475553
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 8858055) is (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2)s1.
What is the InChIKey of (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is IAXJYZYJCVWBOV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H11ClOS/c1-10-5-6-13(17-10)7-8-14(16)11-3-2-4-12(15)9-11/h2-9H,1H3/b8-7+.
What are the key properties of (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 262.76 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 8858055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).