(E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H31N4O4S+ — CID 122636393

IUPAC(E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCCN2C(=S)[N+](C)(C)c3cccnc32)cc(OC)c1OC
InChIInChI=1S/C24H30N4O4S/c1-28(2)18-9-8-13-26-23(18)27(24(28)33)14-7-6-12-25-21(29)11-10-17-15-19(30-3)22(32-5)20(16-17)31-4/h8-11,13,15-16H,6-7,12,14H2,1-5H3/p+1/b11-10+
InChIKeyXRVNMBXPQJRRDG-ZHACJKMWSA-O
MW471.60 g/mol
LogP3.39
Rot. Bonds10

About (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 122636393) has the molecular formula C24H31N4O4S+ and a molecular weight of 471.60 g/mol. Its IUPAC name is (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID122636393
Molecular FormulaC24H31N4O4S+
Molecular Weight471.60 g/mol
Exact Mass471.21
IUPAC Name(E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCCN2C(=S)[N+](C)(C)c3cccnc32)cc(OC)c1OC
InChIInChI=1S/C24H30N4O4S/c1-28(2)18-9-8-13-26-23(18)27(24(28)33)14-7-6-12-25-21(29)11-10-17-15-19(30-3)22(32-5)20(16-17)31-4/h8-11,13,15-16H,6-7,12,14H2,1-5H3/p+1/b11-10+
InChIKeyXRVNMBXPQJRRDG-ZHACJKMWSA-O
XLogP3.39
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.39
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90588381
(E)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121119227
methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
CID 139388717
methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium
CID 139388728
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3655068
methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
CID 15957875
(E)-N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 25359430

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 122636393) is (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCCCN2C(=S)[N+](C)(C)c3cccnc32)cc(OC)c1OC.
What is the InChIKey of (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is XRVNMBXPQJRRDG-ZHACJKMWSA-O. The full InChI is InChI=1S/C24H30N4O4S/c1-28(2)18-9-8-13-26-23(18)27(24(28)33)14-7-6-12-25-21(29)11-10-17-15-19(30-3)22(32-5)20(16-17)31-4/h8-11,13,15-16H,6-7,12,14H2,1-5H3/p+1/b11-10+.
What are the key properties of (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 471.60 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,1-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-ium-3-yl)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122636393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).