3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid

C24H20N6O3S — CID 90807881

IUPAC3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cccc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)csc12
InChIInChI=1S/C24H20N6O3S/c31-24(32)18-3-1-2-17-19(13-34-21(17)18)20-12-25-22(23-26-14-27-30(20)23)28-15-4-6-16(7-5-15)29-8-10-33-11-9-29/h1-7,12-14H,8-11H2,(H,25,28)(H,31,32)
InChIKeyMMPDHCPOSYHTSV-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.28
Rot. Bonds5

About 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid

3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid (PubChem CID 90807881) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid
PubChem CID90807881
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cccc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)csc12
InChIInChI=1S/C24H20N6O3S/c31-24(32)18-3-1-2-17-19(13-34-21(17)18)20-12-25-22(23-26-14-27-30(20)23)28-15-4-6-16(7-5-15)29-8-10-33-11-9-29/h1-7,12-14H,8-11H2,(H,25,28)(H,31,32)
InChIKeyMMPDHCPOSYHTSV-UHFFFAOYSA-N
XLogP4.28
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide
CID 24890644
1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone
CID 24888258
2-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-5H-furo[2,3-c]pyrrol-4-ol
CID 136651861
4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid
CID 91038615
4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide
CID 24888436
N-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 993401
4-(4-aminoanilino)-8-morpholin-4-ylquinoline-3-carboxylic acid
CID 7719304
[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
CID 68792133
[4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
CID 68793205
5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
CID 143585612
N-(6-morpholin-4-yl-3-pyridinyl)-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 135979637
N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 135900400

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid (CID 90807881) is 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid is O=C(O)c1cccc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)csc12.
What is the InChIKey of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid?
The InChIKey is MMPDHCPOSYHTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c31-24(32)18-3-1-2-17-19(13-34-21(17)18)20-12-25-22(23-26-14-27-30(20)23)28-15-4-6-16(7-5-15)29-8-10-33-11-9-29/h1-7,12-14H,8-11H2,(H,25,28)(H,31,32).
What are the key properties of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid?
3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid has a molecular weight of 472.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 90807881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).