2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid

C21H13N3O4S — CID 46186406

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnc3[nH]ccc3c2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H13N3O4S/c25-19(16-8-11-3-1-2-4-15(11)28-16)24-20-17(21(26)27)14(10-29-20)13-7-12-5-6-22-18(12)23-9-13/h1-10H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFAJOILATYURAEI-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.99
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid (PubChem CID 46186406) has the molecular formula C21H13N3O4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid
PubChem CID46186406
Molecular FormulaC21H13N3O4S
Molecular Weight403.42 g/mol
Exact Mass403.06
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnc3[nH]ccc3c2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H13N3O4S/c25-19(16-8-11-3-1-2-4-15(11)28-16)24-20-17(21(26)27)14(10-29-20)13-7-12-5-6-22-18(12)23-9-13/h1-10H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFAJOILATYURAEI-UHFFFAOYSA-N
XLogP4.99
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid (CID 46186406) is 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cnc3[nH]ccc3c2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid?
The InChIKey is FAJOILATYURAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O4S/c25-19(16-8-11-3-1-2-4-15(11)28-16)24-20-17(21(26)27)14(10-29-20)13-7-12-5-6-22-18(12)23-9-13/h1-10H,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid has a molecular weight of 403.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 46186406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).