(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C24H19N5O4S — CID 55995730

IUPAC(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCn1c(=O)c2sccc2n2c(COC(=O)C=Cc3ccc(OCc4ccccn4)cc3)nnc12
InChIInChI=1S/C24H19N5O4S/c1-28-23(31)22-19(11-13-34-22)29-20(26-27-24(28)29)15-33-21(30)10-7-16-5-8-18(9-6-16)32-14-17-4-2-3-12-25-17/h2-13H,14-15H2,1H3
InChIKeyZGNVYPWWVXZTJO-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.37
Rot. Bonds7

About (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55995730) has the molecular formula C24H19N5O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID55995730
Molecular FormulaC24H19N5O4S
Molecular Weight473.51 g/mol
Exact Mass473.12
IUPAC Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCn1c(=O)c2sccc2n2c(COC(=O)C=Cc3ccc(OCc4ccccn4)cc3)nnc12
InChIInChI=1S/C24H19N5O4S/c1-28-23(31)22-19(11-13-34-22)29-20(26-27-24(28)29)15-33-21(30)10-7-16-5-8-18(9-6-16)32-14-17-4-2-3-12-25-17/h2-13H,14-15H2,1H3
InChIKeyZGNVYPWWVXZTJO-UHFFFAOYSA-N
XLogP3.37
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 55728588
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737807
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737633
methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate
CID 56542015
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 55728353
(3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737481
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55995729
methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 160761825
(E)-N-(2-methoxyethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55985412

Frequently Asked Questions

What is the IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55995730) is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is Cn1c(=O)c2sccc2n2c(COC(=O)C=Cc3ccc(OCc4ccccn4)cc3)nnc12.
What is the InChIKey of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is ZGNVYPWWVXZTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S/c1-28-23(31)22-19(11-13-34-22)29-20(26-27-24(28)29)15-33-21(30)10-7-16-5-8-18(9-6-16)32-14-17-4-2-3-12-25-17/h2-13H,14-15H2,1H3.
What are the key properties of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 473.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55995730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).