ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate

C24H21NO3S — CID 11384135

IUPACethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(C)c2c(C)c(C(=O)c3ccccc3)sc2n1-c1ccccc1
InChIInChI=1S/C24H21NO3S/c1-4-28-24(27)20-15(2)19-16(3)22(21(26)17-11-7-5-8-12-17)29-23(19)25(20)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3
InChIKeyTYJRVHVVLUKGJN-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.72
Rot. Bonds5

About ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate

ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 11384135) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
PubChem CID11384135
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Nameethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(C)c2c(C)c(C(=O)c3ccccc3)sc2n1-c1ccccc1
InChIInChI=1S/C24H21NO3S/c1-4-28-24(27)20-15(2)19-16(3)22(21(26)17-11-7-5-8-12-17)29-23(19)25(20)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3
InChIKeyTYJRVHVVLUKGJN-UHFFFAOYSA-N
XLogP5.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
2-benzoyl-3-methyl-7-phenylthieno[2,3-b]pyridin-4-one
CID 141302111
(5-benzoyl-3,4-dimethylthieno[2,3-b]thiophen-2-yl)-phenylmethanone
CID 15414607
ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate
CID 67531801
ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
CID 139181936
CID 158970570
CID 158970570
diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate
CID 11387087
sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
CID 42624946
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate (CID 11384135) is ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate is CCOC(=O)c1c(C)c2c(C)c(C(=O)c3ccccc3)sc2n1-c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is TYJRVHVVLUKGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-4-28-24(27)20-15(2)19-16(3)22(21(26)17-11-7-5-8-12-17)29-23(19)25(20)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate?
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 11384135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).