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

C12H11NOS — CID 19555209

IUPAC(E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc[nH]2)s1
InChIInChI=1S/C12H11NOS/c1-9-4-7-12(15-9)11(14)6-5-10-3-2-8-13-10/h2-8,13H,1H3/b6-5+
InChIKeyAQPSMUAVLAJSEB-AATRIKPKSA-N
MW217.29 g/mol
LogP3.28
Rot. Bonds3

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

(E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 19555209) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID19555209
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name(E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc[nH]2)s1
InChIInChI=1S/C12H11NOS/c1-9-4-7-12(15-9)11(14)6-5-10-3-2-8-13-10/h2-8,13H,1H3/b6-5+
InChIKeyAQPSMUAVLAJSEB-AATRIKPKSA-N
XLogP3.28
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 19555209) is (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc[nH]2)s1.
What is the InChIKey of (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is AQPSMUAVLAJSEB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11NOS/c1-9-4-7-12(15-9)11(14)6-5-10-3-2-8-13-10/h2-8,13H,1H3/b6-5+.
What are the key properties of (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 217.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).