N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide

C21H18FN3O4S — CID 25490349

IUPACN-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESC[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccccc1NC(=O)c1cccs1
InChIInChI=1S/C21H18FN3O4S/c1-13(29-17-10-5-3-8-15(17)22)19(26)24-25-20(27)14-7-2-4-9-16(14)23-21(28)18-11-6-12-30-18/h2-13H,1H3,(H,23,28)(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyVVXMJHOWIGDHBF-ZDUSSCGKSA-N
MW427.46 g/mol
LogP3.37
Rot. Bonds6

About N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 25490349) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID25490349
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC NameN-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESC[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccccc1NC(=O)c1cccs1
InChIInChI=1S/C21H18FN3O4S/c1-13(29-17-10-5-3-8-15(17)22)19(26)24-25-20(27)14-7-2-4-9-16(14)23-21(28)18-11-6-12-30-18/h2-13H,1H3,(H,23,28)(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyVVXMJHOWIGDHBF-ZDUSSCGKSA-N
XLogP3.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 7910846
N'-[2-(2-fluorophenoxy)propanoyl]-2-iodo-3-methylbenzohydrazide
CID 46452811
N'-[2-(2-methylphenoxy)propanoyl]thiophene-2-carbohydrazide
CID 4931633
N'-[2-(2-fluorophenoxy)propanoyl]-2-oxo-1H-pyridine-3-carbohydrazide
CID 17499092
5-chloro-2-fluoro-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 9087475
N'-[2-(2-fluorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 43003717
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-(2-methoxyphenyl)urea
CID 51980854
5-bromo-2-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 43005319
N-[2-(2-fluorophenoxy)-3-pyridinyl]thiophene-2-carboxamide
CID 155912342
N-[2-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 25497398
2-benzamido-N-[3-methyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 3666932
2-(2-cyanophenyl)-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 55380733

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide (CID 25490349) is N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide is C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccccc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is VVXMJHOWIGDHBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-13(29-17-10-5-3-8-15(17)22)19(26)24-25-20(27)14-7-2-4-9-16(14)23-21(28)18-11-6-12-30-18/h2-13H,1H3,(H,23,28)(H,24,26)(H,25,27)/t13-/m0/s1.
What are the key properties of N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25490349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).