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

C25H20N4O3S — CID 122454247

IUPAC4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C25H20N4O3S/c1-15-10-18(28-9-8-27-14-28)6-7-19(15)20-11-22-21(12-23(33-22)25(31)32)29(20)13-16-2-4-17(5-3-16)24(26)30/h2-12,14H,13H2,1H3,(H2,26,30)(H,31,32)
InChIKeyXAXQTTRCJCZWKK-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.71
Rot. Bonds6

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

4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454247) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454247
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C25H20N4O3S/c1-15-10-18(28-9-8-27-14-28)6-7-19(15)20-11-22-21(12-23(33-22)25(31)32)29(20)13-16-2-4-17(5-3-16)24(26)30/h2-12,14H,13H2,1H3,(H2,26,30)(H,31,32)
InChIKeyXAXQTTRCJCZWKK-UHFFFAOYSA-N
XLogP4.71
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454247) is 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is XAXQTTRCJCZWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-15-10-18(28-9-8-27-14-28)6-7-19(15)20-11-22-21(12-23(33-22)25(31)32)29(20)13-16-2-4-17(5-3-16)24(26)30/h2-12,14H,13H2,1H3,(H2,26,30)(H,31,32).
What are the key properties of 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 456.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoylphenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).