[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C14H12Cl2N2O4S — CID 7824921

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H12Cl2N2O4S/c1-6(12(19)18-14(21)17-2)22-13(20)11-10(16)8-4-3-7(15)5-9(8)23-11/h3-6H,1-2H3,(H2,17,18,19,21)/t6-/m0/s1
InChIKeyUENINASPEPIZMR-LURJTMIESA-N
MW375.23 g/mol
LogP3.21
Rot. Bonds3

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 7824921) has the molecular formula C14H12Cl2N2O4S and a molecular weight of 375.23 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID7824921
Molecular FormulaC14H12Cl2N2O4S
Molecular Weight375.23 g/mol
Exact Mass373.99
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H12Cl2N2O4S/c1-6(12(19)18-14(21)17-2)22-13(20)11-10(16)8-4-3-7(15)5-9(8)23-11/h3-6H,1-2H3,(H2,17,18,19,21)/t6-/m0/s1
InChIKeyUENINASPEPIZMR-LURJTMIESA-N
XLogP3.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568555
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2464494
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2563938
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529198
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146722
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449738
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 7824921) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is UENINASPEPIZMR-LURJTMIESA-N. The full InChI is InChI=1S/C14H12Cl2N2O4S/c1-6(12(19)18-14(21)17-2)22-13(20)11-10(16)8-4-3-7(15)5-9(8)23-11/h3-6H,1-2H3,(H2,17,18,19,21)/t6-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 375.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7824921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).