[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

C26H24N2O5S — CID 24604414

IUPAC[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2sccc2-n2cccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24N2O5S/c1-31-20-9-5-18(6-10-20)24(19-7-11-21(32-2)12-8-19)27-23(29)17-33-26(30)25-22(13-16-34-25)28-14-3-4-15-28/h3-16,24H,17H2,1-2H3,(H,27,29)
InChIKeyVTLIILSQWDJGDV-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.62
Rot. Bonds9

About [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 24604414) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID24604414
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2sccc2-n2cccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24N2O5S/c1-31-20-9-5-18(6-10-20)24(19-7-11-21(32-2)12-8-19)27-23(29)17-33-26(30)25-22(13-16-34-25)28-14-3-4-15-28/h3-16,24H,17H2,1-2H3,(H,27,29)
InChIKeyVTLIILSQWDJGDV-UHFFFAOYSA-N
XLogP4.62
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 46860579
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 46924888
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550275
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535424
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 8569297
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8668067
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18141871
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27732191
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-ethylthiadiazole-5-carboxylate
CID 8668070
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 8608961

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 24604414) is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is COc1ccc(C(NC(=O)COC(=O)c2sccc2-n2cccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is VTLIILSQWDJGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-31-20-9-5-18(6-10-20)24(19-7-11-21(32-2)12-8-19)27-23(29)17-33-26(30)25-22(13-16-34-25)28-14-3-4-15-28/h3-16,24H,17H2,1-2H3,(H,27,29).
What are the key properties of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 24604414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).