[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

C14H14N6O3S — CID 7617558

IUPAC[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C14H14N6O3S/c1-9(7-15)23-13(22)10-3-5-11(6-4-10)16-12(21)8-24-14-17-18-19-20(14)2/h3-6,9H,8H2,1-2H3,(H,16,21)/t9-/m0/s1
InChIKeyXGJOKVGFJHAKLF-VIFPVBQESA-N
MW346.37 g/mol
LogP1.01
Rot. Bonds6

About [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 7617558) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID7617558
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Name[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C14H14N6O3S/c1-9(7-15)23-13(22)10-3-5-11(6-4-10)16-12(21)8-24-14-17-18-19-20(14)2/h3-6,9H,8H2,1-2H3,(H,16,21)/t9-/m0/s1
InChIKeyXGJOKVGFJHAKLF-VIFPVBQESA-N
XLogP1.01
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 7617556
N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 17324741
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 7563027
N-[3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 650332
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977
N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 42890430
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 24660493
N-(3-acetamido-4-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 24666834
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194109

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 7617558) is [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is C[C@@H](C#N)OC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is XGJOKVGFJHAKLF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N6O3S/c1-9(7-15)23-13(22)10-3-5-11(6-4-10)16-12(21)8-24-14-17-18-19-20(14)2/h3-6,9H,8H2,1-2H3,(H,16,21)/t9-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 346.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7617558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).