methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate

C17H22ClNO3S — CID 2848994

IUPACmethyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl
InChIInChI=1S/C17H22ClNO3S/c1-22-15(20)10-6-5-9-14-16(18)13(11-23-14)19-17(21)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3,(H,19,21)
InChIKeyCYFNCZCKUMVNJB-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.24
Rot. Bonds7

About methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate

methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate (PubChem CID 2848994) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate
PubChem CID2848994
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Namemethyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl
InChIInChI=1S/C17H22ClNO3S/c1-22-15(20)10-6-5-9-14-16(18)13(11-23-14)19-17(21)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3,(H,19,21)
InChIKeyCYFNCZCKUMVNJB-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate?
The IUPAC name of methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate (CID 2848994) is methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate?
The canonical SMILES for methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate is COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl.
What is the InChIKey of methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate?
The InChIKey is CYFNCZCKUMVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-22-15(20)10-6-5-9-14-16(18)13(11-23-14)19-17(21)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3,(H,19,21).
What are the key properties of methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate?
methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate has a molecular weight of 355.89 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate is sourced from PubChem (CID 2848994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).