[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate

C29H28N2O7S — CID 2108710

IUPAC[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(NC(=O)c4cccs4)c(OC)c(OC)c3)c2C)cc1
InChIInChI=1S/C29H28N2O7S/c1-17-13-22(18(2)31(17)20-8-10-21(35-3)11-9-20)24(32)16-38-29(34)19-14-23(27(37-5)25(15-19)36-4)30-28(33)26-7-6-12-39-26/h6-15H,16H2,1-5H3,(H,30,33)
InChIKeyQTZLQAGTGJMJBZ-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.47
Rot. Bonds10

About [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate (PubChem CID 2108710) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
PubChem CID2108710
Molecular FormulaC29H28N2O7S
Molecular Weight548.62 g/mol
Exact Mass548.16
IUPAC Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(NC(=O)c4cccs4)c(OC)c(OC)c3)c2C)cc1
InChIInChI=1S/C29H28N2O7S/c1-17-13-22(18(2)31(17)20-8-10-21(35-3)11-9-20)24(32)16-38-29(34)19-14-23(27(37-5)25(15-19)36-4)30-28(33)26-7-6-12-39-26/h6-15H,16H2,1-5H3,(H,30,33)
InChIKeyQTZLQAGTGJMJBZ-UHFFFAOYSA-N
XLogP5.47
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate (CID 2108710) is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate is COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(NC(=O)c4cccs4)c(OC)c(OC)c3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The InChIKey is QTZLQAGTGJMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-17-13-22(18(2)31(17)20-8-10-21(35-3)11-9-20)24(32)16-38-29(34)19-14-23(27(37-5)25(15-19)36-4)30-28(33)26-7-6-12-39-26/h6-15H,16H2,1-5H3,(H,30,33).
What are the key properties of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate has a molecular weight of 548.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 2108710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).