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

C18H15NOS — CID 19559242

IUPAC(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C18H15NOS/c1-14-9-12-21-18(14)8-7-17(20)15-5-4-6-16(13-15)19-10-2-3-11-19/h2-13H,1H3/b8-7+
InChIKeyQDISDWILFHIJJL-BQYQJAHWSA-N
MW293.39 g/mol
LogP4.74
Rot. Bonds4

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

(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559242) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19559242
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C18H15NOS/c1-14-9-12-21-18(14)8-7-17(20)15-5-4-6-16(13-15)19-10-2-3-11-19/h2-13H,1H3/b8-7+
InChIKeyQDISDWILFHIJJL-BQYQJAHWSA-N
XLogP4.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.74
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)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 139071939
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one
CID 19559384
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559308
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 6875100
(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6313161
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559330

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559242) is (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is QDISDWILFHIJJL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15NOS/c1-14-9-12-21-18(14)8-7-17(20)15-5-4-6-16(13-15)19-10-2-3-11-19/h2-13H,1H3/b8-7+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 293.39 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).