[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C17H18ClN3O5S — CID 7170517

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCCNC(=O)NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H18ClN3O5S/c1-2-7-19-17(25)21-12(22)9-26-13(23)8-20-16(24)15-14(18)10-5-3-4-6-11(10)27-15/h3-6H,2,7-9H2,1H3,(H,20,24)(H2,19,21,22,25)
InChIKeyWIFRVDBLCQRDQP-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.06
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 7170517) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID7170517
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCCNC(=O)NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H18ClN3O5S/c1-2-7-19-17(25)21-12(22)9-26-13(23)8-20-16(24)15-14(18)10-5-3-4-6-11(10)27-15/h3-6H,2,7-9H2,1H3,(H,20,24)(H2,19,21,22,25)
InChIKeyWIFRVDBLCQRDQP-UHFFFAOYSA-N
XLogP2.06
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2547797
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7240859
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42964933
[2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 40778492
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55384969
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 7170517) is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CCCNC(=O)NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is WIFRVDBLCQRDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-2-7-19-17(25)21-12(22)9-26-13(23)8-20-16(24)15-14(18)10-5-3-4-6-11(10)27-15/h3-6H,2,7-9H2,1H3,(H,20,24)(H2,19,21,22,25).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 411.87 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 7170517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).