ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C22H26FN3O4S — CID 24561254

IUPACethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCCC1C(=O)N(C)C
InChIInChI=1S/C22H26FN3O4S/c1-4-30-22(29)19-16(14-7-9-15(23)10-8-14)13-31-20(19)24-18(27)12-26-11-5-6-17(26)21(28)25(2)3/h7-10,13,17H,4-6,11-12H2,1-3H3,(H,24,27)
InChIKeyGUTLFNQSFJHJBV-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.22
Rot. Bonds7

About ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 24561254) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID24561254
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Nameethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCCC1C(=O)N(C)C
InChIInChI=1S/C22H26FN3O4S/c1-4-30-22(29)19-16(14-7-9-15(23)10-8-14)13-31-20(19)24-18(27)12-26-11-5-6-17(26)21(28)25(2)3/h7-10,13,17H,4-6,11-12H2,1-3H3,(H,24,27)
InChIKeyGUTLFNQSFJHJBV-UHFFFAOYSA-N
XLogP3.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2098851
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4292457
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379663
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 42415918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 24561254) is ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCCC1C(=O)N(C)C.
What is the InChIKey of ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is GUTLFNQSFJHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-4-30-22(29)19-16(14-7-9-15(23)10-8-14)13-31-20(19)24-18(27)12-26-11-5-6-17(26)21(28)25(2)3/h7-10,13,17H,4-6,11-12H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 24561254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).