[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

C18H16N2O3S3 — CID 8851201

IUPAC[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C18H16N2O3S3/c1-11(15(21)20-16-14(10-19)6-7-24-16)23-17(22)12-2-4-13(5-3-12)18-25-8-9-26-18/h2-7,11,18H,8-9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeySVBOAVNHXWCZMV-NSHDSACASA-N
MW404.54 g/mol
LogP4.28
Rot. Bonds5

About [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8851201) has the molecular formula C18H16N2O3S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8851201
Molecular FormulaC18H16N2O3S3
Molecular Weight404.54 g/mol
Exact Mass404.03
IUPAC Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C18H16N2O3S3/c1-11(15(21)20-16-14(10-19)6-7-24-16)23-17(22)12-2-4-13(5-3-12)18-25-8-9-26-18/h2-7,11,18H,8-9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeySVBOAVNHXWCZMV-NSHDSACASA-N
XLogP4.28
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 35204029
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744361
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953274
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310117
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851137
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744178
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729981
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851072
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851228

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 8851201) is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is C[C@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)Nc1sccc1C#N.
What is the InChIKey of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is SVBOAVNHXWCZMV-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N2O3S3/c1-11(15(21)20-16-14(10-19)6-7-24-16)23-17(22)12-2-4-13(5-3-12)18-25-8-9-26-18/h2-7,11,18H,8-9H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 404.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8851201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).