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

C25H22N2O4S — CID 2127326

IUPAC[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(Oc4ccccc4)cc3)c2C#N)C1
InChIInChI=1S/C25H22N2O4S/c1-16-7-12-20-21(14-26)24(32-22(20)13-16)27-23(28)15-30-25(29)17-8-10-19(11-9-17)31-18-5-3-2-4-6-18/h2-6,8-11,16H,7,12-13,15H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyFNGZKECVTJAOCU-INIZCTEOSA-N
MW446.53 g/mol
LogP5.33
Rot. Bonds6

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

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate (PubChem CID 2127326) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate.

Molecular Properties

Compound Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
PubChem CID2127326
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(Oc4ccccc4)cc3)c2C#N)C1
InChIInChI=1S/C25H22N2O4S/c1-16-7-12-20-21(14-26)24(32-22(20)13-16)27-23(28)15-30-25(29)17-8-10-19(11-9-17)31-18-5-3-2-4-6-18/h2-6,8-11,16H,7,12-13,15H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyFNGZKECVTJAOCU-INIZCTEOSA-N
XLogP5.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate 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] 4-methylsulfanylbenzoate
CID 8507527
[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] 2-methylbenzoate
CID 40652974
[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-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017482
[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] 1-phenylcyclopropane-1-carboxylate
CID 8586975
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956450
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
methyl (6R)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8018442

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] 4-phenoxybenzoate?
The IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate (CID 2127326) is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate.
What is the SMILES notation for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate?
The canonical SMILES for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate is C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(Oc4ccccc4)cc3)c2C#N)C1.
What is the InChIKey of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate?
The InChIKey is FNGZKECVTJAOCU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-16-7-12-20-21(14-26)24(32-22(20)13-16)27-23(28)15-30-25(29)17-8-10-19(11-9-17)31-18-5-3-2-4-6-18/h2-6,8-11,16H,7,12-13,15H2,1H3,(H,27,28)/t16-/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] 4-phenoxybenzoate?
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate has a molecular weight of 446.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-phenoxybenzoate is sourced from PubChem (CID 2127326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).