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

C13H10FN3O4S — CID 91393308

IUPACcarbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESNC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)OC(N)=O
InChIInChI=1S/C13H10FN3O4S/c14-7-3-1-6(2-4-7)9-5-8(11(18)21-13(16)20)10(22-9)17-12(15)19/h1-5H,(H2,16,20)(H3,15,17,19)
InChIKeyQBHWBEIQWLDJAK-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.28
Rot. Bonds3

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

carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 91393308) has the molecular formula C13H10FN3O4S and a molecular weight of 323.31 g/mol. Its IUPAC name is carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID91393308
Molecular FormulaC13H10FN3O4S
Molecular Weight323.31 g/mol
Exact Mass323.04
IUPAC Namecarbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESNC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)OC(N)=O
InChIInChI=1S/C13H10FN3O4S/c14-7-3-1-6(2-4-7)9-5-8(11(18)21-13(16)20)10(22-9)17-12(15)19/h1-5H,(H2,16,20)(H3,15,17,19)
InChIKeyQBHWBEIQWLDJAK-UHFFFAOYSA-N
XLogP2.28
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.28
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

Methyl 2-(3-phenylpropanamido)thiophene-3-carboxylate
CID 3332875
Methyl 2-benzamidothiophene-3-carboxylate
CID 2808576
Ethyl 2-[(2,2-dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 729367
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate
CID 746923
Ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
CID 805003
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829
Methyl 2-(benzoylamino)-5-benzyl-4-methyl-3-thiophenecarboxylate
CID 1050562
Methyl 2-(ethoxycarbonylamino)-5-propylthiophene-3-carboxylate
CID 1246423
4-{[3-(Ethoxycarbonyl)-4-(4-fluorophenyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1294633
Methyl 2-[(chloroacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 1536641
Methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 2971153

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate (CID 91393308) is carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate is NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)OC(N)=O.
What is the InChIKey of carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is QBHWBEIQWLDJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4S/c14-7-3-1-6(2-4-7)9-5-8(11(18)21-13(16)20)10(22-9)17-12(15)19/h1-5H,(H2,16,20)(H3,15,17,19).
What are the key properties of carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate?
carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 91393308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).