methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C23H22N2O3S — CID 22199973

IUPACmethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1c2ccccc2CC1C
InChIInChI=1S/C23H22N2O3S/c1-15-12-17-10-6-7-11-19(17)25(15)13-20(26)24-22-21(23(27)28-2)18(14-29-22)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,24,26)
InChIKeyMXZDIRAHVSRXBK-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.59
Rot. Bonds5

About methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22199973) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22199973
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namemethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1c2ccccc2CC1C
InChIInChI=1S/C23H22N2O3S/c1-15-12-17-10-6-7-11-19(17)25(15)13-20(26)24-22-21(23(27)28-2)18(14-29-22)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,24,26)
InChIKeyMXZDIRAHVSRXBK-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-ethyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199970
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 2652917
dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2652879
methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199509
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22199108
methyl 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22197899
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2612686
methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197466
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22198293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22199973) is methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1c2ccccc2CC1C.
What is the InChIKey of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is MXZDIRAHVSRXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-15-12-17-10-6-7-11-19(17)25(15)13-20(26)24-22-21(23(27)28-2)18(14-29-22)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22199973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).