2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine

C21H17ClN2S — CID 121341237

IUPAC2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine
SMILESC#CCc1ccc(Nc2cc(-c3ccc(Cl)s3)nc3c2CCC3)cc1
InChIInChI=1S/C21H17ClN2S/c1-2-4-14-7-9-15(10-8-14)23-18-13-19(20-11-12-21(22)25-20)24-17-6-3-5-16(17)18/h1,7-13H,3-6H2,(H,23,24)
InChIKeyQEMFHKJEXHTKRU-UHFFFAOYSA-N
MW364.90 g/mol
LogP5.87
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine

2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine (PubChem CID 121341237) has the molecular formula C21H17ClN2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine
PubChem CID121341237
Molecular FormulaC21H17ClN2S
Molecular Weight364.90 g/mol
Exact Mass364.08
IUPAC Name2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine
SMILESC#CCc1ccc(Nc2cc(-c3ccc(Cl)s3)nc3c2CCC3)cc1
InChIInChI=1S/C21H17ClN2S/c1-2-4-14-7-9-15(10-8-14)23-18-13-19(20-11-12-21(22)25-20)24-17-6-3-5-16(17)18/h1,7-13H,3-6H2,(H,23,24)
InChIKeyQEMFHKJEXHTKRU-UHFFFAOYSA-N
XLogP5.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.90
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine (CID 121341237) is 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine is C#CCc1ccc(Nc2cc(-c3ccc(Cl)s3)nc3c2CCC3)cc1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine?
The InChIKey is QEMFHKJEXHTKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S/c1-2-4-14-7-9-15(10-8-14)23-18-13-19(20-11-12-21(22)25-20)24-17-6-3-5-16(17)18/h1,7-13H,3-6H2,(H,23,24).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine?
2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine has a molecular weight of 364.90 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine is sourced from PubChem (CID 121341237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).