(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C32H35N3O3S — CID 154989428

IUPAC(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCOc1ccc(-c2cccc(/C=C(\C)C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1
InChIInChI=1S/C32H35N3O3S/c1-4-17-35-23-33-21-29(35)22-39(37)31-15-11-28(12-16-31)34-32(36)24(3)19-25-7-6-8-27(20-25)26-9-13-30(14-10-26)38-18-5-2/h6-16,19-21,23H,4-5,17-18,22H2,1-3H3,(H,34,36)/b24-19+/t39-/m0/s1
InChIKeyRMIUSRHMVRILTI-VBOQCTLFSA-N
MW541.72 g/mol
LogP7.10
Rot. Bonds12

About (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 154989428) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
PubChem CID154989428
Molecular FormulaC32H35N3O3S
Molecular Weight541.72 g/mol
Exact Mass541.24
IUPAC Name(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCOc1ccc(-c2cccc(/C=C(\C)C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1
InChIInChI=1S/C32H35N3O3S/c1-4-17-35-23-33-21-29(35)22-39(37)31-15-11-28(12-16-31)34-32(36)24(3)19-25-7-6-8-27(20-25)26-9-13-30(14-10-26)38-18-5-2/h6-16,19-21,23H,4-5,17-18,22H2,1-3H3,(H,34,36)/b24-19+/t39-/m0/s1
InChIKeyRMIUSRHMVRILTI-VBOQCTLFSA-N
XLogP7.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 154989428) is (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCOc1ccc(-c2cccc(/C=C(\C)C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.
What is the InChIKey of (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
The InChIKey is RMIUSRHMVRILTI-VBOQCTLFSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-4-17-35-23-33-21-29(35)22-39(37)31-15-11-28(12-16-31)34-32(36)24(3)19-25-7-6-8-27(20-25)26-9-13-30(14-10-26)38-18-5-2/h6-16,19-21,23H,4-5,17-18,22H2,1-3H3,(H,34,36)/b24-19+/t39-/m0/s1.
What are the key properties of (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 541.72 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 154989428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).