2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C20H16N4O3S — CID 90188513

IUPAC2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCc1ccccc1CNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)O)c3n2)s1
InChIInChI=1S/C20H16N4O3S/c1-11-4-2-3-5-12(11)8-23-19(25)16-7-6-15(28-16)14-10-22-18-17(24-14)13(9-21-18)20(26)27/h2-7,9-10H,8H2,1H3,(H,21,22)(H,23,25)(H,26,27)
InChIKeyOQMLDYWRJGFHJS-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.62
Rot. Bonds5

About 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 90188513) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID90188513
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCc1ccccc1CNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)O)c3n2)s1
InChIInChI=1S/C20H16N4O3S/c1-11-4-2-3-5-12(11)8-23-19(25)16-7-6-15(28-16)14-10-22-18-17(24-14)13(9-21-18)20(26)27/h2-7,9-10H,8H2,1H3,(H,21,22)(H,23,25)(H,26,27)
InChIKeyOQMLDYWRJGFHJS-UHFFFAOYSA-N
XLogP3.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 89453301
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522123
5-methyl-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 27839113
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 140571169
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522186
N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811860
N-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 110850665
1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid
CID 58522157
N-(3,3-dimethylbutan-2-yl)-2-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811934
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522313
N-[(2-methylphenyl)methyl]quinoxaline-2-carboxamide
CID 17418457
2-anilino-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 89453154

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 90188513) is 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cc1ccccc1CNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)O)c3n2)s1.
What is the InChIKey of 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is OQMLDYWRJGFHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-11-4-2-3-5-12(11)8-23-19(25)16-7-6-15(28-16)14-10-22-18-17(24-14)13(9-21-18)20(26)27/h2-7,9-10H,8H2,1H3,(H,21,22)(H,23,25)(H,26,27).
What are the key properties of 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 90188513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).