N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

C21H21N5O5S2 — CID 10277921

IUPACN-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)CN(c2ccsc2)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H21N5O5S2/c1-13-18-19(17(21(27)24-28)10-22-20(18)25(2)23-13)26(14-8-9-32-11-14)12-33(29,30)16-6-4-15(31-3)5-7-16/h4-11,28H,12H2,1-3H3,(H,24,27)
InChIKeyDZYRJQBLUURRMR-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.04
Rot. Bonds7

About N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10277921) has the molecular formula C21H21N5O5S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10277921
Molecular FormulaC21H21N5O5S2
Molecular Weight487.56 g/mol
Exact Mass487.10
IUPAC NameN-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)CN(c2ccsc2)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H21N5O5S2/c1-13-18-19(17(21(27)24-28)10-22-20(18)25(2)23-13)26(14-8-9-32-11-14)12-33(29,30)16-6-4-15(31-3)5-7-16/h4-11,28H,12H2,1-3H3,(H,24,27)
InChIKeyDZYRJQBLUURRMR-UHFFFAOYSA-N
XLogP3.04
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 10277921) is N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(S(=O)(=O)CN(c2ccsc2)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1.
What is the InChIKey of N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is DZYRJQBLUURRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S2/c1-13-18-19(17(21(27)24-28)10-22-20(18)25(2)23-13)26(14-8-9-32-11-14)12-33(29,30)16-6-4-15(31-3)5-7-16/h4-11,28H,12H2,1-3H3,(H,24,27).
What are the key properties of N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(4-methoxyphenyl)sulfonylmethyl-thiophen-3-ylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10277921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).