tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate

C23H24FN3O3S — CID 139248758

IUPACtert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
SMILESCCNC(=O)Nc1sc(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24FN3O3S/c1-5-26-22(29)27-20-18(21(28)30-23(2,3)4)17(14-6-8-16(24)9-7-14)19(31-20)15-10-12-25-13-11-15/h6-13H,5H2,1-4H3,(H2,26,27,29)
InChIKeyOMLYMLDYUZUNJH-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate

tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate (PubChem CID 139248758) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
PubChem CID139248758
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Nametert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
SMILESCCNC(=O)Nc1sc(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24FN3O3S/c1-5-26-22(29)27-20-18(21(28)30-23(2,3)4)17(14-6-8-16(24)9-7-14)19(31-20)15-10-12-25-13-11-15/h6-13H,5H2,1-4H3,(H2,26,27,29)
InChIKeyOMLYMLDYUZUNJH-UHFFFAOYSA-N
XLogP5.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate (CID 139248758) is tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate is CCNC(=O)Nc1sc(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The InChIKey is OMLYMLDYUZUNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-5-26-22(29)27-20-18(21(28)30-23(2,3)4)17(14-6-8-16(24)9-7-14)19(31-20)15-10-12-25-13-11-15/h6-13H,5H2,1-4H3,(H2,26,27,29).
What are the key properties of tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(ethylcarbamoylamino)-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate is sourced from PubChem (CID 139248758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).