5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide

C21H16N4O3S — CID 25138002

IUPAC5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccc3)c2)cc1C(N)=O
InChIInChI=1S/C21H16N4O3S/c22-18(26)17-12-16(29-20(17)25-21(23)28)10-9-13-5-4-8-15(11-13)24-19(27)14-6-2-1-3-7-14/h1-8,11-12H,(H2,22,26)(H,24,27)(H3,23,25,28)
InChIKeyUDGXCBYGXLLZNH-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.99
Rot. Bonds4

About 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide

5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (PubChem CID 25138002) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
PubChem CID25138002
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccc3)c2)cc1C(N)=O
InChIInChI=1S/C21H16N4O3S/c22-18(26)17-12-16(29-20(17)25-21(23)28)10-9-13-5-4-8-15(11-13)24-19(27)14-6-2-1-3-7-14/h1-8,11-12H,(H2,22,26)(H,24,27)(H3,23,25,28)
InChIKeyUDGXCBYGXLLZNH-UHFFFAOYSA-N
XLogP2.99
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.99
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 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The IUPAC name of 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (CID 25138002) is 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccc3)c2)cc1C(N)=O.
What is the InChIKey of 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The InChIKey is UDGXCBYGXLLZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c22-18(26)17-12-16(29-20(17)25-21(23)28)10-9-13-5-4-8-15(11-13)24-19(27)14-6-2-1-3-7-14/h1-8,11-12H,(H2,22,26)(H,24,27)(H3,23,25,28).
What are the key properties of 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is sourced from PubChem (CID 25138002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).