2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal

C16H15ClOS — CID 79334624

IUPAC2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1ccc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C16H15ClOS/c1-11(2)13(10-18)9-15-6-7-16(19-15)12-4-3-5-14(17)8-12/h3-11H,1-2H3
InChIKeyPZSFKJNVAKMWFR-UHFFFAOYSA-N
MW290.82 g/mol
LogP5.31
Rot. Bonds4

About 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal

2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal (PubChem CID 79334624) has the molecular formula C16H15ClOS and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal
PubChem CID79334624
Molecular FormulaC16H15ClOS
Molecular Weight290.82 g/mol
Exact Mass290.05
IUPAC Name2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1ccc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C16H15ClOS/c1-11(2)13(10-18)9-15-6-7-16(19-15)12-4-3-5-14(17)8-12/h3-11H,1-2H3
InChIKeyPZSFKJNVAKMWFR-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.82
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340730
3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methylprop-2-en-1-amine
CID 79328710
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
2-[5-(3-chlorophenyl)thiophen-2-yl]acetic acid;ethane
CID 142536310
(E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
CID 52832626
3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
CID 75931192
5-(3-chlorophenyl)-N-[(2S)-4-phenylbutan-2-yl]thiophene-2-carboxamide
CID 92762194
3-[5-(3-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79726796
2-amino-1-[5-(3-chlorophenyl)thiophen-2-yl]ethanol
CID 82120008
5-(3-chlorophenyl)-N,N-bis(prop-2-enyl)thiophene-2-carboxamide
CID 46082739
2-(2-nitroprop-1-enyl)-5-phenylthiophene
CID 68650604

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal?
The IUPAC name of 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal (CID 79334624) is 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal?
The canonical SMILES for 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal is CC(C)C(C=O)=Cc1ccc(-c2cccc(Cl)c2)s1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal?
The InChIKey is PZSFKJNVAKMWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-11(2)13(10-18)9-15-6-7-16(19-15)12-4-3-5-14(17)8-12/h3-11H,1-2H3.
What are the key properties of 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal?
2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal has a molecular weight of 290.82 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal is sourced from PubChem (CID 79334624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).