[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

C17H19NO3S — CID 8666656

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@@H](C)C2CC2)sc2ccccc12
InChIInChI=1S/C17H19NO3S/c1-10-13-5-3-4-6-14(13)22-16(10)17(20)21-9-15(19)18-11(2)12-7-8-12/h3-6,11-12H,7-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyHLIAAOUANRQAEJ-NSHDSACASA-N
MW317.41 g/mol
LogP3.28
Rot. Bonds5

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666656) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666656
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@@H](C)C2CC2)sc2ccccc12
InChIInChI=1S/C17H19NO3S/c1-10-13-5-3-4-6-14(13)22-16(10)17(20)21-9-15(19)18-11(2)12-7-8-12/h3-6,11-12H,7-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyHLIAAOUANRQAEJ-NSHDSACASA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
CID 9018942
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666477
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666511
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666376
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666414
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203367
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426445
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 8565614
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 9330416
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666075

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666656) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N[C@@H](C)C2CC2)sc2ccccc12.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is HLIAAOUANRQAEJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H19NO3S/c1-10-13-5-3-4-6-14(13)22-16(10)17(20)21-9-15(19)18-11(2)12-7-8-12/h3-6,11-12H,7-9H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).