5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide

C75H70BrN11O12S3 — CID 158520696

IUPAC5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide
SMILESBr.CC1=NN(c2ccc3c(c2)C(C)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)C(C)CC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)s2)c1O.Cc1[nH]n(-c2ccc3c(c2)C(C)CC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)s2)c1O.Nc1cccc(-c2ccc(C(=O)O)s2)c1O
InChIInChI=1S/2C25H22N4O4S.C14H16N2O.C11H9NO3S.BrH/c2*1-13-6-7-15-8-9-16(12-18(13)15)29-24(31)22(14(2)28-29)27-26-19-5-3-4-17(23(19)30)20-10-11-21(34-20)25(32)33;1-9-3-4-11-5-6-12(8-13(9)11)16-14(17)7-10(2)15-16;12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15;/h2*3-5,8-13,28,30H,6-7H2,1-2H3,(H,32,33);5-6,8-9H,3-4,7H2,1-2H3;1-5,13H,12H2,(H,14,15);1H/b2*27-26+;;;
InChIKeyYZJYADWOONWMKO-VMKHTFHHSA-N
MW1493.55 g/mol
LogP17.97
Rot. Bonds13

About 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide

5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide (PubChem CID 158520696) has the molecular formula C75H70BrN11O12S3 and a molecular weight of 1493.55 g/mol. Its IUPAC name is 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide.

Molecular Properties

Compound Name5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide
PubChem CID158520696
Molecular FormulaC75H70BrN11O12S3
Molecular Weight1493.55 g/mol
Exact Mass1491.36
IUPAC Name5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide
SMILESBr.CC1=NN(c2ccc3c(c2)C(C)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)C(C)CC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)s2)c1O.Cc1[nH]n(-c2ccc3c(c2)C(C)CC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)s2)c1O.Nc1cccc(-c2ccc(C(=O)O)s2)c1O
InChIInChI=1S/2C25H22N4O4S.C14H16N2O.C11H9NO3S.BrH/c2*1-13-6-7-15-8-9-16(12-18(13)15)29-24(31)22(14(2)28-29)27-26-19-5-3-4-17(23(19)30)20-10-11-21(34-20)25(32)33;1-9-3-4-11-5-6-12(8-13(9)11)16-14(17)7-10(2)15-16;12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15;/h2*3-5,8-13,28,30H,6-7H2,1-2H3,(H,32,33);5-6,8-9H,3-4,7H2,1-2H3;1-5,13H,12H2,(H,14,15);1H/b2*27-26+;;;
InChIKeyYZJYADWOONWMKO-VMKHTFHHSA-N
XLogP17.97
TPSA356.30 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001493.55
LogP ≤ 517.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide?
The IUPAC name of 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide (CID 158520696) is 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide.
What is the SMILES notation for 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide?
The canonical SMILES for 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide is Br.CC1=NN(c2ccc3c(c2)C(C)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)C(C)CC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)s2)c1O.Cc1[nH]n(-c2ccc3c(c2)C(C)CC3)c(=O)c1/N=N/c1cccc(-c2ccc(C(=O)O)s2)c1O.Nc1cccc(-c2ccc(C(=O)O)s2)c1O.
What is the InChIKey of 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide?
The InChIKey is YZJYADWOONWMKO-VMKHTFHHSA-N. The full InChI is InChI=1S/2C25H22N4O4S.C14H16N2O.C11H9NO3S.BrH/c2*1-13-6-7-15-8-9-16(12-18(13)15)29-24(31)22(14(2)28-29)27-26-19-5-3-4-17(23(19)30)20-10-11-21(34-20)25(32)33;1-9-3-4-11-5-6-12(8-13(9)11)16-14(17)7-10(2)15-16;12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15;/h2*3-5,8-13,28,30H,6-7H2,1-2H3,(H,32,33);5-6,8-9H,3-4,7H2,1-2H3;1-5,13H,12H2,(H,14,15);1H/b2*27-26+;;;.
What are the key properties of 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide?
5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide has a molecular weight of 1493.55 g/mol, XLogP of 17.97, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-hydroxyphenyl)thiophene-2-carboxylic acid;bis(5-[2-hydroxy-3-[[5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]thiophene-2-carboxylic acid);5-methyl-2-(3-methyl-2,3-dihydro-1H-inden-5-yl)-4H-pyrazol-3-one;hydrobromide is sourced from PubChem (CID 158520696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).