2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide

C16H11F3N4O3S — CID 25138004

IUPAC2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)C(F)(F)F)c2)cc1C(N)=O
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)14(25)22-9-3-1-2-8(6-9)4-5-10-7-11(12(20)24)13(27-10)23-15(21)26/h1-3,6-7H,(H2,20,24)(H,22,25)(H3,21,23,26)
InChIKeyHNNQEIJIRUIVKB-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.24
Rot. Bonds3

About 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide (PubChem CID 25138004) has the molecular formula C16H11F3N4O3S and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide
PubChem CID25138004
Molecular FormulaC16H11F3N4O3S
Molecular Weight396.35 g/mol
Exact Mass396.05
IUPAC Name2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)C(F)(F)F)c2)cc1C(N)=O
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)14(25)22-9-3-1-2-8(6-9)4-5-10-7-11(12(20)24)13(27-10)23-15(21)26/h1-3,6-7H,(H2,20,24)(H,22,25)(H3,21,23,26)
InChIKeyHNNQEIJIRUIVKB-UHFFFAOYSA-N
XLogP2.24
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide (CID 25138004) is 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide is NC(=O)Nc1sc(C#Cc2cccc(NC(=O)C(F)(F)F)c2)cc1C(N)=O.
What is the InChIKey of 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide?
The InChIKey is HNNQEIJIRUIVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3S/c17-16(18,19)14(25)22-9-3-1-2-8(6-9)4-5-10-7-11(12(20)24)13(27-10)23-15(21)26/h1-3,6-7H,(H2,20,24)(H,22,25)(H3,21,23,26).
What are the key properties of 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide has a molecular weight of 396.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]thiophene-3-carboxamide is sourced from PubChem (CID 25138004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).