cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate

C17H20N2O5S — CID 97444335

IUPACcyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(C(=O)OC2CCCC2)cc1)N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H20N2O5S/c20-16(24-15-3-1-2-4-15)12-5-7-13(8-6-12)18-17(21)19-14-9-10-25(22,23)11-14/h5-10,14-15H,1-4,11H2,(H2,18,19,21)/t14-/m1/s1
InChIKeyQTAVFDCDCRGCOP-CQSZACIVSA-N
MW364.42 g/mol
LogP2.22
Rot. Bonds4

About cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate

cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate (PubChem CID 97444335) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namecyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
PubChem CID97444335
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namecyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(C(=O)OC2CCCC2)cc1)N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H20N2O5S/c20-16(24-15-3-1-2-4-15)12-5-7-13(8-6-12)18-17(21)19-14-9-10-25(22,23)11-14/h5-10,14-15H,1-4,11H2,(H2,18,19,21)/t14-/m1/s1
InChIKeyQTAVFDCDCRGCOP-CQSZACIVSA-N
XLogP2.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 3408901
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)urea
CID 43827955
cyclododecyl 4-acetamidobenzoate
CID 3973983
cyclohexyl 4-[(2-aminoacetyl)amino]benzoate
CID 110459441
cyclohexyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 17128629
cyclohexyl 4-(dimethylcarbamoylamino)benzoate
CID 110443782
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
cyclohexyl 4-[(4-chlorobenzoyl)amino]benzoate
CID 17128630
cyclopentyl 4-(2-ethylsulfonylethylcarbamoylamino)benzoate
CID 72896018
cyclohexyl 4-(pyridine-4-carbonylamino)benzoate
CID 719338
4-cyclohexyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 177025160
cyclohexyl 4-(3-methylbutanoylamino)benzoate
CID 17128664

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate?
The IUPAC name of cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate (CID 97444335) is cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate?
The canonical SMILES for cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate is O=C(Nc1ccc(C(=O)OC2CCCC2)cc1)N[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate?
The InChIKey is QTAVFDCDCRGCOP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-16(24-15-3-1-2-4-15)12-5-7-13(8-6-12)18-17(21)19-14-9-10-25(22,23)11-14/h5-10,14-15H,1-4,11H2,(H2,18,19,21)/t14-/m1/s1.
What are the key properties of cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate?
cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate has a molecular weight of 364.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 97444335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).