[(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

C21H27N3O4S — CID 8573235

IUPAC[(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
SMILESC[C@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C21H27N3O4S/c1-14(28-19(26)13-24-11-7-3-6-10-18(24)25)20(27)23-21-16(12-22)15-8-4-2-5-9-17(15)29-21/h14H,2-11,13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyUTNMGEKAZOFDGF-AWEZNQCLSA-N
MW417.53 g/mol
LogP3.16
Rot. Bonds5

About [(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

[(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 (PubChem CID 8573235) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 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-(2-oxoazepan-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-(2-oxoazepan-1-yl)acetate
PubChem CID8573235
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name[(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
SMILESC[C@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C21H27N3O4S/c1-14(28-19(26)13-24-11-7-3-6-10-18(24)25)20(27)23-21-16(12-22)15-8-4-2-5-9-17(15)29-21/h14H,2-11,13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyUTNMGEKAZOFDGF-AWEZNQCLSA-N
XLogP3.16
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-oxo-1-pyridinyl)acetate
CID 8987547
[(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
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55424230
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
[(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-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
[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948073
[(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
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23999882
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122

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-(2-oxoazepan-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-(2-oxoazepan-1-yl)acetate (CID 8573235) is [(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.
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-(2-oxoazepan-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-(2-oxoazepan-1-yl)acetate is C[C@H](OC(=O)CN1CCCCCC1=O)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-(2-oxoazepan-1-yl)acetate?
The InChIKey is UTNMGEKAZOFDGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(28-19(26)13-24-11-7-3-6-10-18(24)25)20(27)23-21-16(12-22)15-8-4-2-5-9-17(15)29-21/h14H,2-11,13H2,1H3,(H,23,27)/t14-/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-(2-oxoazepan-1-yl)acetate?
[(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 has a molecular weight of 417.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 8573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).