(E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide

C30H32N4O5S — CID 152636346

IUPAC(E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCOCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C30H32N4O5S/c1-18-14-22(28-31-29(36)26-23-10-11-34(3)16-24(23)40-30(26)32-28)15-19(2)27(18)39-13-12-38-17-21-6-4-20(5-7-21)8-9-25(35)33-37/h4-9,14-15,37H,10-13,16-17H2,1-3H3,(H,33,35)(H,31,32,36)/b9-8+
InChIKeyZEPOIXBVVRUQAI-CMDGGOBGSA-N
MW560.68 g/mol
LogP4.37
Rot. Bonds9

About (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 152636346) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID152636346
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Name(E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCOCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C30H32N4O5S/c1-18-14-22(28-31-29(36)26-23-10-11-34(3)16-24(23)40-30(26)32-28)15-19(2)27(18)39-13-12-38-17-21-6-4-20(5-7-21)8-9-25(35)33-37/h4-9,14-15,37H,10-13,16-17H2,1-3H3,(H,33,35)(H,31,32,36)/b9-8+
InChIKeyZEPOIXBVVRUQAI-CMDGGOBGSA-N
XLogP4.37
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Related Compounds

5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 135567026
5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 17017780
2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
5-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126003999
ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 162657772
11-acetyl-5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 162652390
5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
ethyl 3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 15512585
2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4679613
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7534676
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7506960
(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 162327337

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide (CID 152636346) is (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide is Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCOCc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is ZEPOIXBVVRUQAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-18-14-22(28-31-29(36)26-23-10-11-34(3)16-24(23)40-30(26)32-28)15-19(2)27(18)39-13-12-38-17-21-6-4-20(5-7-21)8-9-25(35)33-37/h4-9,14-15,37H,10-13,16-17H2,1-3H3,(H,33,35)(H,31,32,36)/b9-8+.
What are the key properties of (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 560.68 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]ethoxymethyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 152636346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).