carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate

C12H9FN2O3S — CID 90820267

IUPACcarbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1cc(-c2ccc(F)cc2)sc1N
InChIInChI=1S/C12H9FN2O3S/c13-7-3-1-6(2-4-7)9-5-8(10(14)19-9)11(16)18-12(15)17/h1-5H,14H2,(H2,15,17)
InChIKeyKVVMYADHGJAAHG-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.37
Rot. Bonds2

About carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate

carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 90820267) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID90820267
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Namecarbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1cc(-c2ccc(F)cc2)sc1N
InChIInChI=1S/C12H9FN2O3S/c13-7-3-1-6(2-4-7)9-5-8(10(14)19-9)11(16)18-12(15)17/h1-5H,14H2,(H2,15,17)
InChIKeyKVVMYADHGJAAHG-UHFFFAOYSA-N
XLogP2.37
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate
CID 91393308
carbamoyl 2,4-difluorobenzoate
CID 21202786
5-(4-acetylphenyl)-2-aminothiophene-3-carboxamide
CID 67120608
2-amino-5-(4-pyridin-4-ylphenyl)thiophene-3-carboxamide
CID 59525720
carbamoyl 4-amino-2-fluorobenzoate
CID 88539668
2-amino-5-[4-(1-hydroxyethyl)phenyl]thiophene-3-carboxamide
CID 59526093
carbamoyl 5-(3,4-dimethoxyphenyl)-2-(methylcarbamoylamino)thiophene-3-carboxylate
CID 91391329
2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]thiophene-3-carboxamide
CID 58216656
4,10-bis(4-fluorophenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 138460263
carbamoyl 2,6-difluorobenzoate
CID 175511176
(1-amino-1-oxopropan-2-yl) 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 18192454
2-[2-(5-chlorothiophen-2-yl)-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
CID 142689227

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate (CID 90820267) is carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate is NC(=O)OC(=O)c1cc(-c2ccc(F)cc2)sc1N.
What is the InChIKey of carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is KVVMYADHGJAAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c13-7-3-1-6(2-4-7)9-5-8(10(14)19-9)11(16)18-12(15)17/h1-5H,14H2,(H2,15,17).
What are the key properties of carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate?
carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-amino-5-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 90820267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).