4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde

C16H16ClNOS — CID 118628846

IUPAC4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(C2(Cc3cccc(Cl)c3)CCCN2)cs1
InChIInChI=1S/C16H16ClNOS/c17-14-4-1-3-12(7-14)9-16(5-2-6-18-16)13-8-15(10-19)20-11-13/h1,3-4,7-8,10-11,18H,2,5-6,9H2
InChIKeyJUCVEMRHNAYKIQ-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.04
Rot. Bonds4

About 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde

4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde (PubChem CID 118628846) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde
PubChem CID118628846
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1cc(C2(Cc3cccc(Cl)c3)CCCN2)cs1
InChIInChI=1S/C16H16ClNOS/c17-14-4-1-3-12(7-14)9-16(5-2-6-18-16)13-8-15(10-19)20-11-13/h1,3-4,7-8,10-11,18H,2,5-6,9H2
InChIKeyJUCVEMRHNAYKIQ-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-2-methylpyrrolidine;hydrochloride
CID 122156828
2-[(3-chlorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 66466260
2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde
CID 131071698
2-(3-chlorophenyl)-2-ethylpiperidine
CID 115058675
2-(2-phenylpyrrolidin-2-yl)acetaldehyde
CID 123138348
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
5-[(3-chlorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 104687299
1-[(3-chlorophenyl)methyl]piperidine-2,6-dione
CID 82129732
3-[(3-chlorophenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 2527738
3-[(3-chlorophenyl)methyl]oxolane-3-carbaldehyde
CID 130663247

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde (CID 118628846) is 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde is O=Cc1cc(C2(Cc3cccc(Cl)c3)CCCN2)cs1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde?
The InChIKey is JUCVEMRHNAYKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-14-4-1-3-12(7-14)9-16(5-2-6-18-16)13-8-15(10-19)20-11-13/h1,3-4,7-8,10-11,18H,2,5-6,9H2.
What are the key properties of 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde?
4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde has a molecular weight of 305.83 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 118628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).