methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate

C19H25NO5S — CID 2865116

IUPACmethyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)
InChIKeyPVEAODUKPHUVRQ-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.57
Rot. Bonds8

About methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate

methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate (PubChem CID 2865116) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate
PubChem CID2865116
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Namemethyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)
InChIKeyPVEAODUKPHUVRQ-UHFFFAOYSA-N
XLogP2.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
Ethyl 3-(4-methylphenyl)-3-(2-thienylcarbonylamino)propanoate
CID 4989028
Methyl 5-(4-benzamido-3-chlorothiolan-2-yl)pentanoate
CID 2848994
2-(4-ethylphenyl)-2-oxoethyl N-(phenylcarbonyl)methioninate
CID 2913623
2-[[(4-Ethylphenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester
CID 4877140
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
[2-(Benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
(4-Benzamidothiolan-3-yl) benzoate
CID 2849001
Acetic acid, (1,3-dioxo-1,3-dihydroisoindol-2-yl)-, 4-methoxycarbonylaminotetrahydrothiophen-3-yl ester
CID 3239854
methyl 5-[4-(benzoylamino)-3-oxodihydro-2(3H)-thienylidene]pentanoate
CID 5722249
methyl 5-[4-(benzoylamino)-3-hydroxydihydro-2(3H)-thienylidene]pentanoate
CID 5722276

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate?
The IUPAC name of methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate (CID 2865116) is methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate?
The canonical SMILES for methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate is COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1OC(C)=O.
What is the InChIKey of methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate?
The InChIKey is PVEAODUKPHUVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23).
What are the key properties of methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate?
methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate has a molecular weight of 379.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-acetyloxy-4-benzamidothiolan-2-yl)pentanoate is sourced from PubChem (CID 2865116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).