4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C24H18N4O3S — CID 122454211

IUPAC4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C24H18N4O3S/c1-14-10-17(27-9-8-26-13-27)6-7-18(14)19-11-21-20(12-22(32-21)24(30)31)28(19)16-4-2-15(3-5-16)23(25)29/h2-13H,1H3,(H2,25,29)(H,30,31)
InChIKeyVJDSQUQEJLCMQC-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.65
Rot. Bonds5

About 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454211) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454211
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C24H18N4O3S/c1-14-10-17(27-9-8-26-13-27)6-7-18(14)19-11-21-20(12-22(32-21)24(30)31)28(19)16-4-2-15(3-5-16)23(25)29/h2-13H,1H3,(H2,25,29)(H,30,31)
InChIKeyVJDSQUQEJLCMQC-UHFFFAOYSA-N
XLogP4.65
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454211) is 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is VJDSQUQEJLCMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-14-10-17(27-9-8-26-13-27)6-7-18(14)19-11-21-20(12-22(32-21)24(30)31)28(19)16-4-2-15(3-5-16)23(25)29/h2-13H,1H3,(H2,25,29)(H,30,31).
What are the key properties of 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoylphenyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).