(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide

C28H27FN4O3S — CID 52941893

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide
SMILESCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2OC)c1
InChIInChI=1S/C28H27FN4O3S/c1-5-33-27(26(32-28(33)37-4)19-6-10-21(29)11-7-19)20-14-15-30-24(16-20)31-25(34)13-9-18-8-12-22(35-2)17-23(18)36-3/h6-17H,5H2,1-4H3,(H,30,31,34)/b13-9+
InChIKeyNDDLUMQCNXACPK-UKTHLTGXSA-N
MW518.61 g/mol
LogP6.16
Rot. Bonds9

About (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide

(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 52941893) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide
PubChem CID52941893
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide
SMILESCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2OC)c1
InChIInChI=1S/C28H27FN4O3S/c1-5-33-27(26(32-28(33)37-4)19-6-10-21(29)11-7-19)20-14-15-30-24(16-20)31-25(34)13-9-18-8-12-22(35-2)17-23(18)36-3/h6-17H,5H2,1-4H3,(H,30,31,34)/b13-9+
InChIKeyNDDLUMQCNXACPK-UKTHLTGXSA-N
XLogP6.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide (CID 52941893) is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide is CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is NDDLUMQCNXACPK-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-5-33-27(26(32-28(33)37-4)19-6-10-21(29)11-7-19)20-14-15-30-24(16-20)31-25(34)13-9-18-8-12-22(35-2)17-23(18)36-3/h6-17H,5H2,1-4H3,(H,30,31,34)/b13-9+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 518.61 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[3-ethyl-5-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 52941893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).