(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

C33H37N3O3S — CID 146247137

IUPAC(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
SMILESCCCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)c2)cc1
InChIInChI=1S/C33H37N3O3S/c1-4-6-20-39-30-13-7-25(8-14-30)26-9-17-32(38-3)27(21-26)10-18-33(37)35-28-11-15-31(16-12-28)40-23-29-22-34-24-36(29)19-5-2/h7-18,21-22,24H,4-6,19-20,23H2,1-3H3,(H,35,37)/b18-10+
InChIKeyQHHNBRVZBLENJY-VCHYOVAHSA-N
MW555.74 g/mol
LogP8.09
Rot. Bonds14

About (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 146247137) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
PubChem CID146247137
Molecular FormulaC33H37N3O3S
Molecular Weight555.74 g/mol
Exact Mass555.26
IUPAC Name(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
SMILESCCCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)c2)cc1
InChIInChI=1S/C33H37N3O3S/c1-4-6-20-39-30-13-7-25(8-14-30)26-9-17-32(38-3)27(21-26)10-18-33(37)35-28-11-15-31(16-12-28)40-23-29-22-34-24-36(29)19-5-2/h7-18,21-22,24H,4-6,19-20,23H2,1-3H3,(H,35,37)/b18-10+
InChIKeyQHHNBRVZBLENJY-VCHYOVAHSA-N
XLogP8.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247111
(E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246996
(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-butylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247022
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246908
(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924592
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924793
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247211
(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 142370001
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 154989365
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 154596282
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide
CID 146247061
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide
CID 166924675

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 146247137) is (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)c2)cc1.
What is the InChIKey of (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
The InChIKey is QHHNBRVZBLENJY-VCHYOVAHSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-4-6-20-39-30-13-7-25(8-14-30)26-9-17-32(38-3)27(21-26)10-18-33(37)35-28-11-15-31(16-12-28)40-23-29-22-34-24-36(29)19-5-2/h7-18,21-22,24H,4-6,19-20,23H2,1-3H3,(H,35,37)/b18-10+.
What are the key properties of (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 555.74 g/mol, XLogP of 8.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146247137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).