3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid

C18H13N3O3S2 — CID 166356543

IUPAC3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2CNC(=O)c2cc3ccsc3s2)n[nH]1
InChIInChI=1S/C18H13N3O3S2/c22-16(15-7-10-5-6-25-18(10)26-15)19-9-11-3-1-2-4-12(11)13-8-14(17(23)24)21-20-13/h1-8H,9H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyBLXODSXAANZOOE-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid

3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 166356543) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID166356543
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2CNC(=O)c2cc3ccsc3s2)n[nH]1
InChIInChI=1S/C18H13N3O3S2/c22-16(15-7-10-5-6-25-18(10)26-15)19-9-11-3-1-2-4-12(11)13-8-14(17(23)24)21-20-13/h1-8H,9H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyBLXODSXAANZOOE-UHFFFAOYSA-N
XLogP3.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid (CID 166356543) is 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccccc2CNC(=O)c2cc3ccsc3s2)n[nH]1.
What is the InChIKey of 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is BLXODSXAANZOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c22-16(15-7-10-5-6-25-18(10)26-15)19-9-11-3-1-2-4-12(11)13-8-14(17(23)24)21-20-13/h1-8H,9H2,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid?
3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 166356543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).