[2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid

C21H14FN3O4S — CID 22224840

IUPAC[2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid
SMILESN#Cc1ccsc1C(=O)CC(=O)Nc1cc(-c2ccccc2F)ccc1NC(=O)O
InChIInChI=1S/C21H14FN3O4S/c22-15-4-2-1-3-14(15)12-5-6-16(25-21(28)29)17(9-12)24-19(27)10-18(26)20-13(11-23)7-8-30-20/h1-9,25H,10H2,(H,24,27)(H,28,29)
InChIKeyFCLQNZCXYABTMY-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.73
Rot. Bonds6

About [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid

[2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid (PubChem CID 22224840) has the molecular formula C21H14FN3O4S and a molecular weight of 423.43 g/mol. Its IUPAC name is [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid
PubChem CID22224840
Molecular FormulaC21H14FN3O4S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Name[2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid
SMILESN#Cc1ccsc1C(=O)CC(=O)Nc1cc(-c2ccccc2F)ccc1NC(=O)O
InChIInChI=1S/C21H14FN3O4S/c22-15-4-2-1-3-14(15)12-5-6-16(25-21(28)29)17(9-12)24-19(27)10-18(26)20-13(11-23)7-8-30-20/h1-9,25H,10H2,(H,24,27)(H,28,29)
InChIKeyFCLQNZCXYABTMY-UHFFFAOYSA-N
XLogP4.73
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid
CID 22224735
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317285
[4-(2-fluorophenyl)-2-[[3-[3-(2-methylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224856
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
CID 22224573
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588047
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
CID 22448687
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
N-(2-cyanophenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954791
2-amino-4-(2-fluorophenyl)benzonitrile
CID 46314173
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588076

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid (CID 22224840) is [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid is N#Cc1ccsc1C(=O)CC(=O)Nc1cc(-c2ccccc2F)ccc1NC(=O)O.
What is the InChIKey of [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid?
The InChIKey is FCLQNZCXYABTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S/c22-15-4-2-1-3-14(15)12-5-6-16(25-21(28)29)17(9-12)24-19(27)10-18(26)20-13(11-23)7-8-30-20/h1-9,25H,10H2,(H,24,27)(H,28,29).
What are the key properties of [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid?
[2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid has a molecular weight of 423.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid is sourced from PubChem (CID 22224840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).