[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

C22H23N3O4S — CID 17476112

IUPAC[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1-n1cccc1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H23N3O4S/c26-20(16-29-22(27)21-19(7-14-30-21)25-8-1-2-9-25)23-18-5-3-17(4-6-18)15-24-10-12-28-13-11-24/h1-9,14H,10-13,15-16H2,(H,23,26)
InChIKeyFDCOHKYXAODFPC-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.17
Rot. Bonds7

About [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 17476112) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID17476112
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1-n1cccc1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H23N3O4S/c26-20(16-29-22(27)21-19(7-14-30-21)25-8-1-2-9-25)23-18-5-3-17(4-6-18)15-24-10-12-28-13-11-24/h1-9,14H,10-13,15-16H2,(H,23,26)
InChIKeyFDCOHKYXAODFPC-UHFFFAOYSA-N
XLogP3.17
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-phenylbenzoate
CID 55530061
2-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60656764
2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60672694
3-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
CID 86978782
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 26164487
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768832
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26165035
N-[4-(hydroxymethyl)phenyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 64792811
2-(2-ethoxyphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 108754559
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 24518315
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 26171042
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 26165130

Frequently Asked Questions

What is the IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 17476112) is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is O=C(COC(=O)c1sccc1-n1cccc1)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is FDCOHKYXAODFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-20(16-29-22(27)21-19(7-14-30-21)25-8-1-2-9-25)23-18-5-3-17(4-6-18)15-24-10-12-28-13-11-24/h1-9,14H,10-13,15-16H2,(H,23,26).
What are the key properties of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 17476112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).