[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

C20H24N4O3S — CID 55449735

IUPAC[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
SMILESCc1cc(C)n(CC(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1
InChIInChI=1S/C20H24N4O3S/c1-12-9-13(2)24(23-12)11-18(25)27-14(3)19(26)22-20-16(10-21)15-7-5-4-6-8-17(15)28-20/h9,14H,4-8,11H2,1-3H3,(H,22,26)
InChIKeyHCHQPLYVNDONEA-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.27
Rot. Bonds5

About [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

[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 (PubChem CID 55449735) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID55449735
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name[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
SMILESCc1cc(C)n(CC(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1
InChIInChI=1S/C20H24N4O3S/c1-12-9-13(2)24(23-12)11-18(25)27-14(3)19(26)22-20-16(10-21)15-7-5-4-6-8-17(15)28-20/h9,14H,4-8,11H2,1-3H3,(H,22,26)
InChIKeyHCHQPLYVNDONEA-UHFFFAOYSA-N
XLogP3.27
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[(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
[(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-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
[(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
[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
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 55459760
[(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
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23999882
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] 2,5-dichlorothiophene-3-carboxylate
CID 55423234

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C)n(CC(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1.
What is the InChIKey of [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?
The InChIKey is HCHQPLYVNDONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-12-9-13(2)24(23-12)11-18(25)27-14(3)19(26)22-20-16(10-21)15-7-5-4-6-8-17(15)28-20/h9,14H,4-8,11H2,1-3H3,(H,22,26).
What are the key properties of [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?
[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 has a molecular weight of 400.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 55449735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).