2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate

C16H22ClFO3S — CID 89132115

IUPAC2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC1C(Cl)C(F)C[C@@H]1CCCc1ccc(C(=O)OCCO)s1
InChIInChI=1S/C16H22ClFO3S/c1-10-11(9-13(18)15(10)17)3-2-4-12-5-6-14(22-12)16(20)21-8-7-19/h5-6,10-11,13,15,19H,2-4,7-9H2,1H3/t10?,11-,13?,15?/m0/s1
InChIKeySOMIFDGZYTYYSR-HDVHNUMVSA-N
MW348.87 g/mol
LogP3.82
Rot. Bonds7

About 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 89132115) has the molecular formula C16H22ClFO3S and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID89132115
Molecular FormulaC16H22ClFO3S
Molecular Weight348.87 g/mol
Exact Mass348.10
IUPAC Name2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC1C(Cl)C(F)C[C@@H]1CCCc1ccc(C(=O)OCCO)s1
InChIInChI=1S/C16H22ClFO3S/c1-10-11(9-13(18)15(10)17)3-2-4-12-5-6-14(22-12)16(20)21-8-7-19/h5-6,10-11,13,15,19H,2-4,7-9H2,1H3/t10?,11-,13?,15?/m0/s1
InChIKeySOMIFDGZYTYYSR-HDVHNUMVSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate (CID 89132115) is 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate is CC1C(Cl)C(F)C[C@@H]1CCCc1ccc(C(=O)OCCO)s1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is SOMIFDGZYTYYSR-HDVHNUMVSA-N. The full InChI is InChI=1S/C16H22ClFO3S/c1-10-11(9-13(18)15(10)17)3-2-4-12-5-6-14(22-12)16(20)21-8-7-19/h5-6,10-11,13,15,19H,2-4,7-9H2,1H3/t10?,11-,13?,15?/m0/s1.
What are the key properties of 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 348.87 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[(1S)-3-chloro-4-fluoro-2-methylcyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 89132115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).