(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

C21H20N2O4S — CID 7506960

IUPAC(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
SMILESCCOc1ccc(/C=C/C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-26-14-9-6-13(7-10-14)8-11-18(24)27-12-17-22-20(25)19-15-4-3-5-16(15)28-21(19)23-17/h6-11H,2-5,12H2,1H3,(H,22,23,25)/b11-8+
InChIKeyVDPGPFAPQDOCEQ-DHZHZOJOSA-N
MW396.47 g/mol
LogP3.63
Rot. Bonds6

About (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

(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 (PubChem CID 7506960) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7506960
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(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
SMILESCCOc1ccc(/C=C/C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-26-14-9-6-13(7-10-14)8-11-18(24)27-12-17-22-20(25)19-15-4-3-5-16(15)28-21(19)23-17/h6-11H,2-5,12H2,1H3,(H,22,23,25)/b11-8+
InChIKeyVDPGPFAPQDOCEQ-DHZHZOJOSA-N
XLogP3.63
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-(3-fluorophenyl)prop-2-enoate
CID 7506758
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7535055
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-phenoxyacetate
CID 7506214
2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27129929
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 7506902
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27822896
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-phenoxypropanoate
CID 7535791
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4,5-trimethoxybenzoate
CID 8025635
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(/C=C/C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1.
What is the InChIKey of (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?
The InChIKey is VDPGPFAPQDOCEQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-26-14-9-6-13(7-10-14)8-11-18(24)27-12-17-22-20(25)19-15-4-3-5-16(15)28-21(19)23-17/h6-11H,2-5,12H2,1H3,(H,22,23,25)/b11-8+.
What are the key properties of (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?
(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 has a molecular weight of 396.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7506960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).