[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C18H15N3O4S2 — CID 9064725

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESC[C@@H](OC(=O)CN1C(=O)CSc2ccccc21)C(=O)Nc1sccc1C#N
InChIInChI=1S/C18H15N3O4S2/c1-11(17(24)20-18-12(8-19)6-7-26-18)25-16(23)9-21-13-4-2-3-5-14(13)27-10-15(21)22/h2-7,11H,9-10H2,1H3,(H,20,24)/t11-/m1/s1
InChIKeyXFJJRGKWXKLEJD-LLVKDONJSA-N
MW401.47 g/mol
LogP2.63
Rot. Bonds5

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 9064725) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID9064725
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESC[C@@H](OC(=O)CN1C(=O)CSc2ccccc21)C(=O)Nc1sccc1C#N
InChIInChI=1S/C18H15N3O4S2/c1-11(17(24)20-18-12(8-19)6-7-26-18)25-16(23)9-21-13-4-2-3-5-14(13)27-10-15(21)22/h2-7,11H,9-10H2,1H3,(H,20,24)/t11-/m1/s1
InChIKeyXFJJRGKWXKLEJD-LLVKDONJSA-N
XLogP2.63
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673694
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673671
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673594
[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673715
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673667
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 9064675
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55380153
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673669
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9306043
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922292
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825735

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 9064725) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is C[C@@H](OC(=O)CN1C(=O)CSc2ccccc21)C(=O)Nc1sccc1C#N.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is XFJJRGKWXKLEJD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-11(17(24)20-18-12(8-19)6-7-26-18)25-16(23)9-21-13-4-2-3-5-14(13)27-10-15(21)22/h2-7,11H,9-10H2,1H3,(H,20,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 401.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 9064725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).