[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate

C16H18N6O3S — CID 8890235

IUPAC[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1cnnn1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C16H18N6O3S/c1-10(25-14(23)8-22-9-18-20-21-22)15(24)19-16-12(7-17)11-5-3-2-4-6-13(11)26-16/h9-10H,2-6,8H2,1H3,(H,19,24)/t10-/m0/s1
InChIKeyIEZOGKGWVHTFMI-JTQLQIEISA-N
MW374.43 g/mol
LogP1.45
Rot. Bonds5

About [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate

[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate (PubChem CID 8890235) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate
PubChem CID8890235
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1cnnn1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C16H18N6O3S/c1-10(25-14(23)8-22-9-18-20-21-22)15(24)19-16-12(7-17)11-5-3-2-4-6-13(11)26-16/h9-10H,2-6,8H2,1H3,(H,19,24)/t10-/m0/s1
InChIKeyIEZOGKGWVHTFMI-JTQLQIEISA-N
XLogP1.45
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449735
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573235
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987547
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23999882
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55998662
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55999288
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383050
[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578520
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 8740810
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977960
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
CID 55423234

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate?
The IUPAC name of [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate (CID 8890235) is [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate?
The canonical SMILES for [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate is C[C@H](OC(=O)Cn1cnnn1)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate?
The InChIKey is IEZOGKGWVHTFMI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-10(25-14(23)8-22-9-18-20-21-22)15(24)19-16-12(7-17)11-5-3-2-4-6-13(11)26-16/h9-10H,2-6,8H2,1H3,(H,19,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate?
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate has a molecular weight of 374.43 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate is sourced from PubChem (CID 8890235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).