[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C19H16Cl2N2O5S — CID 46610396

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)N(C)Cc1ccsc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C19H16Cl2N2O5S/c1-10(19(27)28-8-16(24)22(2)7-11-3-4-29-9-11)23-17(25)12-5-14(20)15(21)6-13(12)18(23)26/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyKCNUYMGGGIQKGR-JTQLQIEISA-N
MW455.32 g/mol
LogP3.24
Rot. Bonds6

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46610396) has the molecular formula C19H16Cl2N2O5S and a molecular weight of 455.32 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46610396
Molecular FormulaC19H16Cl2N2O5S
Molecular Weight455.32 g/mol
Exact Mass454.02
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)N(C)Cc1ccsc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C19H16Cl2N2O5S/c1-10(19(27)28-8-16(24)22(2)7-11-3-4-29-9-11)23-17(25)12-5-14(20)15(21)6-13(12)18(23)26/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyKCNUYMGGGIQKGR-JTQLQIEISA-N
XLogP3.24
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324923
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752153
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926918
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788851
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,2-diphenylacetate
CID 9229252
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 35419885
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8567676
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 35304587
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807604

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 46610396) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)N(C)Cc1ccsc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is KCNUYMGGGIQKGR-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16Cl2N2O5S/c1-10(19(27)28-8-16(24)22(2)7-11-3-4-29-9-11)23-17(25)12-5-14(20)15(21)6-13(12)18(23)26/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 455.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46610396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).