N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide

C22H16FN3O3S — CID 56663342

IUPACN-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide
SMILESCC(=O)c1cc(C#Cc2cccc(NC(=O)c3ccccc3F)c2)sc1NC(N)=O
InChIInChI=1S/C22H16FN3O3S/c1-13(27)18-12-16(30-21(18)26-22(24)29)10-9-14-5-4-6-15(11-14)25-20(28)17-7-2-3-8-19(17)23/h2-8,11-12H,1H3,(H,25,28)(H3,24,26,29)
InChIKeyOFYZZTBHDAWADY-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.23
Rot. Bonds4

About N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide

N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide (PubChem CID 56663342) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide
PubChem CID56663342
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC NameN-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide
SMILESCC(=O)c1cc(C#Cc2cccc(NC(=O)c3ccccc3F)c2)sc1NC(N)=O
InChIInChI=1S/C22H16FN3O3S/c1-13(27)18-12-16(30-21(18)26-22(24)29)10-9-14-5-4-6-15(11-14)25-20(28)17-7-2-3-8-19(17)23/h2-8,11-12H,1H3,(H,25,28)(H3,24,26,29)
InChIKeyOFYZZTBHDAWADY-UHFFFAOYSA-N
XLogP4.23
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Carbamoylamino)-5-[2-(3-fluorophenyl)ethynyl]thiophene-3-carboxamide
CID 25137992
2-(Carbamoylamino)-5-[2-(2-fluorophenyl)ethynyl]thiophene-3-carboxamide
CID 25137993
5-[2-(3-Aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25137998
5-[2-(3-Benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25138002
2-(Carbamoylamino)-5-[2-(3-acetamidophenyl)ethynyl]thiophene-3-carboxamide
CID 25138003
2-(Carbamoylamino)-5-{2-[3-(2,2,2-trifluoroacetamido)phenyl]ethynyl}thiophene-3-carboxamide
CID 25138004
2-(Carbamoylamino)-5-[2-(3-methanesulfonamidophenyl)ethynyl]thiophene-3-carboxamide
CID 25138007
1-(5-Phenyl-3-(phenylcarbamoyl)thiophen-2-yl)urea
CID 9923895
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-acetamidophenyl)thiophen-2-yl)urea
CID 44560572
5-amino-4-N-(4-fluoro-3-methylphenyl)-3-methyl-2-N-phenylthiophene-2,4-dicarboxamide
CID 138490336
2-(Carbamoylamino)-5-(2-{3-[2-(dimethylamino)acetamido]phenyl}ethynyl)thiophene-3-carboxamide
CID 25138005
methyl N-{2-[(3-{2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl}phenyl)carbamoyl]ethyl}carbamate
CID 25138006

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide (CID 56663342) is N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide is CC(=O)c1cc(C#Cc2cccc(NC(=O)c3ccccc3F)c2)sc1NC(N)=O.
What is the InChIKey of N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide?
The InChIKey is OFYZZTBHDAWADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-13(27)18-12-16(30-21(18)26-22(24)29)10-9-14-5-4-6-15(11-14)25-20(28)17-7-2-3-8-19(17)23/h2-8,11-12H,1H3,(H,25,28)(H3,24,26,29).
What are the key properties of N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide?
N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide has a molecular weight of 421.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-acetyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 56663342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).