3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

C17H20N2O2S — CID 56899308

IUPAC3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCOC[C@H]1CCC[C@H]1n1ccnc1-c1ccc(C#CCO)s1
InChIInChI=1S/C17H20N2O2S/c1-21-12-13-4-2-6-15(13)19-10-9-18-17(19)16-8-7-14(22-16)5-3-11-20/h7-10,13,15,20H,2,4,6,11-12H2,1H3/t13-,15-/m1/s1
InChIKeySWHBCSLUEKGVSM-UKRRQHHQSA-N
MW316.43 g/mol
LogP2.94
Rot. Bonds4

About 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 56899308) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID56899308
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCOC[C@H]1CCC[C@H]1n1ccnc1-c1ccc(C#CCO)s1
InChIInChI=1S/C17H20N2O2S/c1-21-12-13-4-2-6-15(13)19-10-9-18-17(19)16-8-7-14(22-16)5-3-11-20/h7-10,13,15,20H,2,4,6,11-12H2,1H3/t13-,15-/m1/s1
InChIKeySWHBCSLUEKGVSM-UKRRQHHQSA-N
XLogP2.94
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (CID 56899308) is 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is COC[C@H]1CCC[C@H]1n1ccnc1-c1ccc(C#CCO)s1.
What is the InChIKey of 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is SWHBCSLUEKGVSM-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-12-13-4-2-6-15(13)19-10-9-18-17(19)16-8-7-14(22-16)5-3-11-20/h7-10,13,15,20H,2,4,6,11-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 316.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 56899308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).