[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C22H24N2O4S — CID 3263109

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)s1
InChIInChI=1S/C22H24N2O4S/c1-14-9-10-18(29-14)21(27)23-12-20(26)28-13-15(25)11-19-22(2,3)16-7-5-6-8-17(16)24(19)4/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyLZRJWNKQTHLCQD-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.21
Rot. Bonds6

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 3263109) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID3263109
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)s1
InChIInChI=1S/C22H24N2O4S/c1-14-9-10-18(29-14)21(27)23-12-20(26)28-13-15(25)11-19-22(2,3)16-7-5-6-8-17(16)24(19)4/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyLZRJWNKQTHLCQD-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-thiophen-2-ylacetate
CID 2352811
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4002528
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2484711
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259036
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
CID 98416141
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 3263109) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)s1.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is LZRJWNKQTHLCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14-9-10-18(29-14)21(27)23-12-20(26)28-13-15(25)11-19-22(2,3)16-7-5-6-8-17(16)24(19)4/h5-11H,12-13H2,1-4H3,(H,23,27).
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 412.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 3263109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).