(E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one

C15H15NOS — CID 146349834

IUPAC(E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one
SMILESC/C=C/c1ccc(/C=C/C(=O)c2ccsc2)n1C
InChIInChI=1S/C15H15NOS/c1-3-4-13-5-6-14(16(13)2)7-8-15(17)12-9-10-18-11-12/h3-11H,1-2H3/b4-3+,8-7+
InChIKeyZNDGJHYPINYABW-DYWGDJMRSA-N
MW257.36 g/mol
LogP4.02
Rot. Bonds4

About (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one

(E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one (PubChem CID 146349834) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one
PubChem CID146349834
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name(E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one
SMILESC/C=C/c1ccc(/C=C/C(=O)c2ccsc2)n1C
InChIInChI=1S/C15H15NOS/c1-3-4-13-5-6-14(16(13)2)7-8-15(17)12-9-10-18-11-12/h3-11H,1-2H3/b4-3+,8-7+
InChIKeyZNDGJHYPINYABW-DYWGDJMRSA-N
XLogP4.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one
CID 153397262
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467
(E)-3-(ethylamino)-1-thiophen-3-ylprop-2-en-1-one
CID 23591192
(Z)-3-(3-hydroxy-4-methoxyphenyl)-1-thiophen-3-ylprop-2-en-1-one
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(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
CID 137446500
3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
CID 2764349
(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846
2-thiophen-3-ylbut-2-enal
CID 173416997
3-(2-methoxyquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one
CID 91941475
(Z)-3-[4-(dimethylamino)anilino]-1-thiophen-3-ylprop-2-en-1-one
CID 58582608
(E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride
CID 166771212
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one (CID 146349834) is (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one is C/C=C/c1ccc(/C=C/C(=O)c2ccsc2)n1C.
What is the InChIKey of (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
The InChIKey is ZNDGJHYPINYABW-DYWGDJMRSA-N. The full InChI is InChI=1S/C15H15NOS/c1-3-4-13-5-6-14(16(13)2)7-8-15(17)12-9-10-18-11-12/h3-11H,1-2H3/b4-3+,8-7+.
What are the key properties of (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
(E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one has a molecular weight of 257.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 146349834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).