1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide

C21H21N5O3S — CID 166058672

IUPAC1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cc(C)n(-c4sc(C)cc4C(N)=O)c3C)[nH]c2c1
InChIInChI=1S/C21H21N5O3S/c1-10-7-14(12(3)26(10)20-15(18(22)27)8-11(2)30-20)19(28)25-21-23-16-6-5-13(29-4)9-17(16)24-21/h5-9H,1-4H3,(H2,22,27)(H2,23,24,25,28)
InChIKeyORSXTKCCUNOREY-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.70
Rot. Bonds5

About 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide

1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 166058672) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID166058672
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cc(C)n(-c4sc(C)cc4C(N)=O)c3C)[nH]c2c1
InChIInChI=1S/C21H21N5O3S/c1-10-7-14(12(3)26(10)20-15(18(22)27)8-11(2)30-20)19(28)25-21-23-16-6-5-13(29-4)9-17(16)24-21/h5-9H,1-4H3,(H2,22,27)(H2,23,24,25,28)
InChIKeyORSXTKCCUNOREY-UHFFFAOYSA-N
XLogP3.70
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide (CID 166058672) is 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide is COc1ccc2nc(NC(=O)c3cc(C)n(-c4sc(C)cc4C(N)=O)c3C)[nH]c2c1.
What is the InChIKey of 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is ORSXTKCCUNOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-10-7-14(12(3)26(10)20-15(18(22)27)8-11(2)30-20)19(28)25-21-23-16-6-5-13(29-4)9-17(16)24-21/h5-9H,1-4H3,(H2,22,27)(H2,23,24,25,28).
What are the key properties of 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide?
1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamoyl-5-methylthiophen-2-yl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 166058672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).