[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate

C20H20N2O3S — CID 40652974

IUPAC[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C20H20N2O3S/c1-12-7-8-15-16(10-21)19(26-17(15)9-12)22-18(23)11-25-20(24)14-6-4-3-5-13(14)2/h3-6,12H,7-9,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyZWJYWPGNXFGRSS-LBPRGKRZSA-N
MW368.46 g/mol
LogP3.85
Rot. Bonds4

About [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate (PubChem CID 40652974) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
PubChem CID40652974
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C20H20N2O3S/c1-12-7-8-15-16(10-21)19(26-17(15)9-12)22-18(23)11-25-20(24)14-6-4-3-5-13(14)2/h3-6,12H,7-9,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyZWJYWPGNXFGRSS-LBPRGKRZSA-N
XLogP3.85
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate with MolForge

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Related Compounds

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2495934
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5166367
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534975
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569236
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512101
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2127326
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837861
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783742
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507527

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate?
The IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate (CID 40652974) is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2.
What is the InChIKey of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate?
The InChIKey is ZWJYWPGNXFGRSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-7-8-15-16(10-21)19(26-17(15)9-12)22-18(23)11-25-20(24)14-6-4-3-5-13(14)2/h3-6,12H,7-9,11H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate?
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate has a molecular weight of 368.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate is sourced from PubChem (CID 40652974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).