[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

C18H20N2O4S — CID 8666511

IUPAC[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)CC(=O)NC2CC2)sc2ccccc12
InChIInChI=1S/C18H20N2O4S/c1-11-13-5-3-4-6-14(13)25-17(11)18(23)24-10-16(22)20(2)9-15(21)19-12-7-8-12/h3-6,12H,7-10H2,1-2H3,(H,19,21)
InChIKeyPDYMGSMNLCLSSM-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.10
Rot. Bonds6

About [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666511) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666511
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)CC(=O)NC2CC2)sc2ccccc12
InChIInChI=1S/C18H20N2O4S/c1-11-13-5-3-4-6-14(13)25-17(11)18(23)24-10-16(22)20(2)9-15(21)19-12-7-8-12/h3-6,12H,7-10H2,1-2H3,(H,19,21)
InChIKeyPDYMGSMNLCLSSM-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666406
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666656
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9416612
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9417725
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291017
2-[[2-(2-aminophenoxy)acetyl]-methylamino]-N-cyclopropylacetamide
CID 43572560
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666376
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8640962
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666350
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666414
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666511) is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N(C)CC(=O)NC2CC2)sc2ccccc12.
What is the InChIKey of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is PDYMGSMNLCLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-13-5-3-4-6-14(13)25-17(11)18(23)24-10-16(22)20(2)9-15(21)19-12-7-8-12/h3-6,12H,7-10H2,1-2H3,(H,19,21).
What are the key properties of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).