[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

C19H23NO3S — CID 8666350

IUPAC[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)sc2ccccc12
InChIInChI=1S/C19H23NO3S/c1-12-15-10-6-7-11-16(15)24-17(12)19(22)23-13(2)18(21)20-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyDQIBHFIVGVOKSR-ZDUSSCGKSA-N
MW345.46 g/mol
LogP4.20
Rot. Bonds4

About [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666350) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666350
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)sc2ccccc12
InChIInChI=1S/C19H23NO3S/c1-12-15-10-6-7-11-16(15)24-17(12)19(22)23-13(2)18(21)20-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyDQIBHFIVGVOKSR-ZDUSSCGKSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666760
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666683
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887409
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 3954944
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666350) is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)sc2ccccc12.
What is the InChIKey of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is DQIBHFIVGVOKSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-12-15-10-6-7-11-16(15)24-17(12)19(22)23-13(2)18(21)20-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).