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

C15H10N4O3S — CID 89453301

IUPAC2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC#CCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)O)c3n2)s1
InChIInChI=1S/C15H10N4O3S/c1-2-5-16-14(20)11-4-3-10(23-11)9-7-18-13-12(19-9)8(6-17-13)15(21)22/h1,3-4,6-7H,5H2,(H,16,20)(H,17,18)(H,21,22)
InChIKeyMGJPXJOHHGTSIB-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.75
Rot. Bonds4

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

2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 89453301) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID89453301
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC Name2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC#CCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)O)c3n2)s1
InChIInChI=1S/C15H10N4O3S/c1-2-5-16-14(20)11-4-3-10(23-11)9-7-18-13-12(19-9)8(6-17-13)15(21)22/h1,3-4,6-7H,5H2,(H,16,20)(H,17,18)(H,21,22)
InChIKeyMGJPXJOHHGTSIB-UHFFFAOYSA-N
XLogP1.75
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 89453301) is 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C#CCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)O)c3n2)s1.
What is the InChIKey of 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is MGJPXJOHHGTSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S/c1-2-5-16-14(20)11-4-3-10(23-11)9-7-18-13-12(19-9)8(6-17-13)15(21)22/h1,3-4,6-7H,5H2,(H,16,20)(H,17,18)(H,21,22).
What are the key properties of 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 89453301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).