[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C20H27NO6S2 — CID 55391647

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C20H27NO6S2/c1-14-6-8-18(28-14)17(22)7-9-20(24)27-12-19(23)21(15-4-2-3-5-15)16-10-11-29(25,26)13-16/h6,8,15-16H,2-5,7,9-13H2,1H3
InChIKeyPXSOHRVALYGNQT-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.52
Rot. Bonds8

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55391647) has the molecular formula C20H27NO6S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55391647
Molecular FormulaC20H27NO6S2
Molecular Weight441.57 g/mol
Exact Mass441.13
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C20H27NO6S2/c1-14-6-8-18(28-14)17(22)7-9-20(24)27-12-19(23)21(15-4-2-3-5-15)16-10-11-29(25,26)13-16/h6,8,15-16H,2-5,7,9-13H2,1H3
InChIKeyPXSOHRVALYGNQT-UHFFFAOYSA-N
XLogP2.52
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 55318622
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55310963
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602691
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7705562
2-N,5-N-dicyclopropyl-2-N,5-N-bis(1,1-dioxothiolan-3-yl)thiophene-2,5-dicarboxamide
CID 166208442
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953436

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55391647) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is PXSOHRVALYGNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S2/c1-14-6-8-18(28-14)17(22)7-9-20(24)27-12-19(23)21(15-4-2-3-5-15)16-10-11-29(25,26)13-16/h6,8,15-16H,2-5,7,9-13H2,1H3.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 441.57 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55391647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).