[(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

C19H21N3O3S2 — CID 8578520

IUPAC[(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
SMILESCc1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1
InChIInChI=1S/C19H21N3O3S2/c1-10-16(26-12(3)21-10)19(24)25-11(2)17(23)22-18-14(9-20)13-7-5-4-6-8-15(13)27-18/h11H,4-8H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyYWHNGHPQZVKISY-LLVKDONJSA-N
MW403.53 g/mol
LogP4.15
Rot. Bonds4

About [(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

[(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 (PubChem CID 8578520) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID8578520
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name[(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
SMILESCc1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1
InChIInChI=1S/C19H21N3O3S2/c1-10-16(26-12(3)21-10)19(24)25-11(2)17(23)22-18-14(9-20)13-7-5-4-6-8-15(13)27-18/h11H,4-8H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyYWHNGHPQZVKISY-LLVKDONJSA-N
XLogP4.15
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 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] 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] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427801
[(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-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-hydroxy-4-methylbenzoate
CID 55459760
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
[(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
[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] 3-methyl-4-nitrobenzoate
CID 55417421
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(C)c(C(=O)O[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1.
What is the InChIKey of [(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?
The InChIKey is YWHNGHPQZVKISY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-10-16(26-12(3)21-10)19(24)25-11(2)17(23)22-18-14(9-20)13-7-5-4-6-8-15(13)27-18/h11H,4-8H2,1-3H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 403.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 8578520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).