[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

C18H16N6O3S — CID 8825735

IUPAC[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)n2)cc1
InChIInChI=1S/C18H16N6O3S/c1-11-3-5-13(6-4-11)16-21-23-24(22-16)10-15(25)27-12(2)17(26)20-18-14(9-19)7-8-28-18/h3-8,12H,10H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyLOHJGYWSPNXKCD-LBPRGKRZSA-N
MW396.43 g/mol
LogP2.15
Rot. Bonds6

About [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (PubChem CID 8825735) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
PubChem CID8825735
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)n2)cc1
InChIInChI=1S/C18H16N6O3S/c1-11-3-5-13(6-4-11)16-21-23-24(22-16)10-15(25)27-12(2)17(26)20-18-14(9-19)7-8-28-18/h3-8,12H,10H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyLOHJGYWSPNXKCD-LBPRGKRZSA-N
XLogP2.15
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 27278327
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9306043
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677753
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953274
(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825682
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550104
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638782
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 9064725
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731199
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825649
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956616

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (CID 8825735) is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is Cc1ccc(-c2nnn(CC(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)n2)cc1.
What is the InChIKey of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The InChIKey is LOHJGYWSPNXKCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-11-3-5-13(6-4-11)16-21-23-24(22-16)10-15(25)27-12(2)17(26)20-18-14(9-19)7-8-28-18/h3-8,12H,10H2,1-2H3,(H,20,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate has a molecular weight of 396.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 8825735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).