N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide

C23H21FN4O2S2 — CID 52948905

IUPACN-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)c2cccs2)c1
InChIInChI=1S/C23H21FN4O2S2/c1-30-12-11-28-21(20(27-23(28)31-2)15-5-7-17(24)8-6-15)16-9-10-25-19(14-16)26-22(29)18-4-3-13-32-18/h3-10,13-14H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyIKBFFXMGZXENJE-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.43
Rot. Bonds8

About N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide

N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 52948905) has the molecular formula C23H21FN4O2S2 and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
PubChem CID52948905
Molecular FormulaC23H21FN4O2S2
Molecular Weight468.58 g/mol
Exact Mass468.11
IUPAC NameN-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)c2cccs2)c1
InChIInChI=1S/C23H21FN4O2S2/c1-30-12-11-28-21(20(27-23(28)31-2)15-5-7-17(24)8-6-15)16-9-10-25-19(14-16)26-22(29)18-4-3-13-32-18/h3-10,13-14H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyIKBFFXMGZXENJE-UHFFFAOYSA-N
XLogP5.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide (CID 52948905) is N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide is COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is IKBFFXMGZXENJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S2/c1-30-12-11-28-21(20(27-23(28)31-2)15-5-7-17(24)8-6-15)16-9-10-25-19(14-16)26-22(29)18-4-3-13-32-18/h3-10,13-14H,11-12H2,1-2H3,(H,25,26,29).
What are the key properties of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 52948905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).