5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid

C21H25N3O4S2 — CID 70805064

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)c(C(=O)O)s1
InChIInChI=1S/C21H25N3O4S2/c1-21(2,3)10-7-16-14-17(19(29-16)20(25)26)23-15-8-12-24(13-9-15)30(27,28)18-6-4-5-11-22-18/h4-6,11,14-15,23H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyKYPXLTLZIJDPRV-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.50
Rot. Bonds5

About 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 70805064) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID70805064
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)c(C(=O)O)s1
InChIInChI=1S/C21H25N3O4S2/c1-21(2,3)10-7-16-14-17(19(29-16)20(25)26)23-15-8-12-24(13-9-15)30(27,28)18-6-4-5-11-22-18/h4-6,11,14-15,23H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyKYPXLTLZIJDPRV-UHFFFAOYSA-N
XLogP3.50
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (CID 70805064) is 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is CC(C)(C)C#Cc1cc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)c(C(=O)O)s1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is KYPXLTLZIJDPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-21(2,3)10-7-16-14-17(19(29-16)20(25)26)23-15-8-12-24(13-9-15)30(27,28)18-6-4-5-11-22-18/h4-6,11,14-15,23H,8-9,12-13H2,1-3H3,(H,25,26).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 447.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70805064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).