1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde

C9H7ClN2OS — CID 131182003

IUPAC1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde
SMILESO=Cc1nccn1Cc1csc(Cl)c1
InChIInChI=1S/C9H7ClN2OS/c10-8-3-7(6-14-8)4-12-2-1-11-9(12)5-13/h1-3,5-6H,4H2
InChIKeyZPAOWAZGHSUWHM-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.46
Rot. Bonds3

About 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde

1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde (PubChem CID 131182003) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde
PubChem CID131182003
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde
SMILESO=Cc1nccn1Cc1csc(Cl)c1
InChIInChI=1S/C9H7ClN2OS/c10-8-3-7(6-14-8)4-12-2-1-11-9(12)5-13/h1-3,5-6H,4H2
InChIKeyZPAOWAZGHSUWHM-UHFFFAOYSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[(5-chlorothiophen-3-yl)methyl]imidazole
CID 130657725
1-[[4-(1,3-thiazol-5-yl)phenyl]methyl]imidazole-2-carbaldehyde
CID 173284762
1-[(5-chlorothiophen-3-yl)methyl]pyrrole-3-carbaldehyde
CID 130748409
1-(2-chloroethyl)imidazole-2-carbaldehyde
CID 55267738
1-[(5-chlorothiophen-3-yl)methyl]-3-methylimidazol-2-one
CID 131071044
1-[2-(2-methylimidazol-1-yl)ethyl]imidazole-2-carbaldehyde
CID 62223868
3-amino-1-[(5-chlorothiophen-3-yl)methyl]pyridin-2-one
CID 165483394
1-(5-hydroxypentyl)imidazole-2-carbaldehyde
CID 62229411
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbaldehyde
CID 103005379
2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
CID 115463139
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-2-carbaldehyde
CID 139532705
1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde
CID 18670248

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde?
The IUPAC name of 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde (CID 131182003) is 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde.
What is the SMILES notation for 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde?
The canonical SMILES for 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde is O=Cc1nccn1Cc1csc(Cl)c1.
What is the InChIKey of 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde?
The InChIKey is ZPAOWAZGHSUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c10-8-3-7(6-14-8)4-12-2-1-11-9(12)5-13/h1-3,5-6H,4H2.
What are the key properties of 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde?
1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde has a molecular weight of 226.69 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-3-yl)methyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 131182003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).