2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide

C18H17FN4O4S2 — CID 123560723

IUPAC2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide
SMILES[C-]#[N+]C1CCN(S(=O)(=O)c2cc(C(N)=O)c(NC(=O)c3ccccc3F)s2)CC1
InChIInChI=1S/C18H17FN4O4S2/c1-21-11-6-8-23(9-7-11)29(26,27)15-10-13(16(20)24)18(28-15)22-17(25)12-4-2-3-5-14(12)19/h2-5,10-11H,6-9H2,(H2,20,24)(H,22,25)
InChIKeyIARGGNQMBNXNCU-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.31
Rot. Bonds5

About 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide

2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide (PubChem CID 123560723) has the molecular formula C18H17FN4O4S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide
PubChem CID123560723
Molecular FormulaC18H17FN4O4S2
Molecular Weight436.49 g/mol
Exact Mass436.07
IUPAC Name2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide
SMILES[C-]#[N+]C1CCN(S(=O)(=O)c2cc(C(N)=O)c(NC(=O)c3ccccc3F)s2)CC1
InChIInChI=1S/C18H17FN4O4S2/c1-21-11-6-8-23(9-7-11)29(26,27)15-10-13(16(20)24)18(28-15)22-17(25)12-4-2-3-5-14(12)19/h2-5,10-11H,6-9H2,(H2,20,24)(H,22,25)
InChIKeyIARGGNQMBNXNCU-UHFFFAOYSA-N
XLogP2.31
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide?
The IUPAC name of 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide (CID 123560723) is 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide?
The canonical SMILES for 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide is [C-]#[N+]C1CCN(S(=O)(=O)c2cc(C(N)=O)c(NC(=O)c3ccccc3F)s2)CC1.
What is the InChIKey of 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide?
The InChIKey is IARGGNQMBNXNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S2/c1-21-11-6-8-23(9-7-11)29(26,27)15-10-13(16(20)24)18(28-15)22-17(25)12-4-2-3-5-14(12)19/h2-5,10-11H,6-9H2,(H2,20,24)(H,22,25).
What are the key properties of 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide?
2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorobenzoyl)amino]-5-(4-isocyanopiperidin-1-yl)sulfonylthiophene-3-carboxamide is sourced from PubChem (CID 123560723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).