cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde

C16H15N3OS — CID 167461880

IUPACcis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](n2cc(-c3cccs3)c3cncnc32)C1
InChIInChI=1S/C16H15N3OS/c20-9-11-3-4-12(6-11)19-8-14(15-2-1-5-21-15)13-7-17-10-18-16(13)19/h1-2,5,7-12H,3-4,6H2/t11-,12+/m1/s1
InChIKeyRHKCNBZNBAMDGX-NEPJUHHUSA-N
MW297.38 g/mol
LogP3.70
Rot. Bonds3

About cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde

cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde (PubChem CID 167461880) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
PubChem CID167461880
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Namecis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](n2cc(-c3cccs3)c3cncnc32)C1
InChIInChI=1S/C16H15N3OS/c20-9-11-3-4-12(6-11)19-8-14(15-2-1-5-21-15)13-7-17-10-18-16(13)19/h1-2,5,7-12H,3-4,6H2/t11-,12+/m1/s1
InChIKeyRHKCNBZNBAMDGX-NEPJUHHUSA-N
XLogP3.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The IUPAC name of cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde (CID 167461880) is cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The canonical SMILES for cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde is O=C[C@@H]1CC[C@H](n2cc(-c3cccs3)c3cncnc32)C1.
What is the InChIKey of cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The InChIKey is RHKCNBZNBAMDGX-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H15N3OS/c20-9-11-3-4-12(6-11)19-8-14(15-2-1-5-21-15)13-7-17-10-18-16(13)19/h1-2,5,7-12H,3-4,6H2/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde has a molecular weight of 297.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 167461880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).