[(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

C20H22N2O3S2 — CID 9383050

IUPAC[(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
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)s1
InChIInChI=1S/C20H22N2O3S2/c1-11-9-15(13(3)26-11)20(24)25-12(2)18(23)22-19-16(10-21)14-7-5-4-6-8-17(14)27-19/h9,12H,4-8H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyNAMFRPRMLUJFCP-LBPRGKRZSA-N
MW402.54 g/mol
LogP4.75
Rot. Bonds4

About [(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

[(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 (PubChem CID 9383050) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 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] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID9383050
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name[(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
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)s1
InChIInChI=1S/C20H22N2O3S2/c1-11-9-15(13(3)26-11)20(24)25-12(2)18(23)22-19-16(10-21)14-7-5-4-6-8-17(14)27-19/h9,12H,4-8H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyNAMFRPRMLUJFCP-LBPRGKRZSA-N
XLogP4.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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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] 2,5-dichlorothiophene-3-carboxylate
CID 55423234
[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
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 55425196
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421290
[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
[(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
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 55417421
[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061954
[(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
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-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449735

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] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (CID 9383050) is [(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.
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] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)s1.
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] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is NAMFRPRMLUJFCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-11-9-15(13(3)26-11)20(24)25-12(2)18(23)22-19-16(10-21)14-7-5-4-6-8-17(14)27-19/h9,12H,4-8H2,1-3H3,(H,22,23)/t12-/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] 2,5-dimethylthiophene-3-carboxylate?
[(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 has a molecular weight of 402.54 g/mol, XLogP of 4.75, 4 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] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 9383050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).