[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C16H12N6O3S — CID 8953274

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C16H12N6O3S/c1-10(14(23)19-15-12(8-17)6-7-26-15)25-16(24)11-2-4-13(5-3-11)22-9-18-20-21-22/h2-7,9-10H,1H3,(H,19,23)/t10-/m1/s1
InChIKeyJHNWGCRFMZAIKG-SNVBAGLBSA-N
MW368.38 g/mol
LogP1.78
Rot. Bonds5

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 8953274) has the molecular formula C16H12N6O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID8953274
Molecular FormulaC16H12N6O3S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C16H12N6O3S/c1-10(14(23)19-15-12(8-17)6-7-26-15)25-16(24)11-2-4-13(5-3-11)22-9-18-20-21-22/h2-7,9-10H,1H3,(H,19,23)/t10-/m1/s1
InChIKeyJHNWGCRFMZAIKG-SNVBAGLBSA-N
XLogP1.78
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-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
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 35204029
[(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-(1,3-dithiolan-2-yl)benzoate
CID 8851201
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310117
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500748
ethyl 2-[[(2S)-2-[4-(tetrazol-1-yl)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41319784
[(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] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 8953274) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is C[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1sccc1C#N.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is JHNWGCRFMZAIKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12N6O3S/c1-10(14(23)19-15-12(8-17)6-7-26-15)25-16(24)11-2-4-13(5-3-11)22-9-18-20-21-22/h2-7,9-10H,1H3,(H,19,23)/t10-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 368.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 8953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).