1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde

C10H8INOS — CID 125480195

IUPAC1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1ccsc1I
InChIInChI=1S/C10H8INOS/c11-10-8(3-5-14-10)6-12-4-1-2-9(12)7-13/h1-5,7H,6H2
InChIKeyKCPMKIKURHSTLQ-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.02
Rot. Bonds3

About 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde

1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde (PubChem CID 125480195) has the molecular formula C10H8INOS and a molecular weight of 317.15 g/mol. Its IUPAC name is 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde
PubChem CID125480195
Molecular FormulaC10H8INOS
Molecular Weight317.15 g/mol
Exact Mass316.94
IUPAC Name1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1ccsc1I
InChIInChI=1S/C10H8INOS/c11-10-8(3-5-14-10)6-12-4-1-2-9(12)7-13/h1-5,7H,6H2
InChIKeyKCPMKIKURHSTLQ-UHFFFAOYSA-N
XLogP3.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde (CID 125480195) is 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde is O=Cc1cccn1Cc1ccsc1I.
What is the InChIKey of 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is KCPMKIKURHSTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INOS/c11-10-8(3-5-14-10)6-12-4-1-2-9(12)7-13/h1-5,7H,6H2.
What are the key properties of 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde?
1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 317.15 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 125480195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).