ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate

C20H27N3O5S2 — CID 55740830

IUPACethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)CC1
InChIInChI=1S/C20H27N3O5S2/c1-3-11-30(26,27)23-9-7-15(8-10-23)21-20(25)22-16-5-6-17-14(12-16)13-18(29-17)19(24)28-4-2/h5-6,12-13,15H,3-4,7-11H2,1-2H3,(H2,21,22,25)
InChIKeyFOOAIOIZHNNWAJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.40
Rot. Bonds7

About ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 55740830) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
PubChem CID55740830
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC Nameethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)CC1
InChIInChI=1S/C20H27N3O5S2/c1-3-11-30(26,27)23-9-7-15(8-10-23)21-20(25)22-16-5-6-17-14(12-16)13-18(29-17)19(24)28-4-2/h5-6,12-13,15H,3-4,7-11H2,1-2H3,(H2,21,22,25)
InChIKeyFOOAIOIZHNNWAJ-UHFFFAOYSA-N
XLogP3.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47039944
methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47040076
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627108
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 47040792
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
1-(3,5-dimethylphenyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47032176
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120786113
ethyl 5-(piperidin-4-ylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120998917

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate (CID 55740830) is ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate is CCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)CC1.
What is the InChIKey of ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is FOOAIOIZHNNWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c1-3-11-30(26,27)23-9-7-15(8-10-23)21-20(25)22-16-5-6-17-14(12-16)13-18(29-17)19(24)28-4-2/h5-6,12-13,15H,3-4,7-11H2,1-2H3,(H2,21,22,25).
What are the key properties of ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55740830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).