[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate

C23H28N2O5S — CID 46694442

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)cc1-n1cccc1
InChIInChI=1S/C23H28N2O5S/c1-17-8-9-18(14-21(17)24-11-4-5-12-24)23(27)30-15-22(26)25(19-6-2-3-7-19)20-10-13-31(28,29)16-20/h4-5,8-9,11-12,14,19-20H,2-3,6-7,10,13,15-16H2,1H3
InChIKeyKGWIYJHGLRKIFI-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.90
Rot. Bonds6

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate (PubChem CID 46694442) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
PubChem CID46694442
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)cc1-n1cccc1
InChIInChI=1S/C23H28N2O5S/c1-17-8-9-18(14-21(17)24-11-4-5-12-24)23(27)30-15-22(26)25(19-6-2-3-7-19)20-10-13-31(28,29)16-20/h4-5,8-9,11-12,14,19-20H,2-3,6-7,10,13,15-16H2,1H3
InChIKeyKGWIYJHGLRKIFI-UHFFFAOYSA-N
XLogP2.90
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate with MolForge

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Related Compounds

[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
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16563833
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate (CID 46694442) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate is Cc1ccc(C(=O)OCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)cc1-n1cccc1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The InChIKey is KGWIYJHGLRKIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-8-9-18(14-21(17)24-11-4-5-12-24)23(27)30-15-22(26)25(19-6-2-3-7-19)20-10-13-31(28,29)16-20/h4-5,8-9,11-12,14,19-20H,2-3,6-7,10,13,15-16H2,1H3.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate has a molecular weight of 444.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 46694442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).