[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C16H16ClN3O5S — CID 2563938

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClN3O5S/c1-8(14(22)20-16(24)18-2)25-11(21)7-19-15(23)13-12(17)9-5-3-4-6-10(9)26-13/h3-6,8H,7H2,1-2H3,(H,19,23)(H2,18,20,22,24)/t8-/m1/s1
InChIKeySFKYBWHIBPSQQE-MRVPVSSYSA-N
MW397.84 g/mol
LogP1.67
Rot. Bonds5

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 2563938) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID2563938
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClN3O5S/c1-8(14(22)20-16(24)18-2)25-11(21)7-19-15(23)13-12(17)9-5-3-4-6-10(9)26-13/h3-6,8H,7H2,1-2H3,(H,19,23)(H2,18,20,22,24)/t8-/m1/s1
InChIKeySFKYBWHIBPSQQE-MRVPVSSYSA-N
XLogP1.67
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170519
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42975697
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 3954944
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 4875391
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41308917
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 7824921
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170517
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 2563938) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CNC(=O)NC(=O)[C@@H](C)OC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is SFKYBWHIBPSQQE-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-8(14(22)20-16(24)18-2)25-11(21)7-19-15(23)13-12(17)9-5-3-4-6-10(9)26-13/h3-6,8H,7H2,1-2H3,(H,19,23)(H2,18,20,22,24)/t8-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 397.84 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 2563938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).