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

C20H16N4O4S — CID 90188040

IUPAC2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2ccc(-c3cnc4[nH]cc(C(=O)O)c4n3)s2)c1
InChIInChI=1S/C20H16N4O4S/c1-28-12-4-2-3-11(7-12)8-23-19(25)16-6-5-15(29-16)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)
InChIKeyHSYZWASEQJQEHD-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.32
Rot. Bonds6

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

2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 90188040) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID90188040
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2ccc(-c3cnc4[nH]cc(C(=O)O)c4n3)s2)c1
InChIInChI=1S/C20H16N4O4S/c1-28-12-4-2-3-11(7-12)8-23-19(25)16-6-5-15(29-16)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)
InChIKeyHSYZWASEQJQEHD-UHFFFAOYSA-N
XLogP3.32
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(2-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 90188513
5-(6-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 11645815
N-[(3-methoxyphenyl)methyl]-5-(4-phenoxyphenyl)thiophene-2-carboxamide
CID 46082949
N-(3,3-dimethylbutan-2-yl)-2-[5-(pyridin-4-ylmethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811977
6-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
2-[(3-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615083
4-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730110
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-5-carboxamide
CID 53169243
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-[(3-methoxyphenyl)methyl]-6-(2-methylphenyl)-4-oxo-1H-1,8-naphthyridine-3-carboxamide
CID 141331220
N-[2-(3-methoxyphenyl)ethyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 11702829
6-(4-ethylphenyl)-N-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 152876598

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 90188040) is 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is COc1cccc(CNC(=O)c2ccc(-c3cnc4[nH]cc(C(=O)O)c4n3)s2)c1.
What is the InChIKey of 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is HSYZWASEQJQEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-28-12-4-2-3-11(7-12)8-23-19(25)16-6-5-15(29-16)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-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 90188040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).