10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H15N3O5S — CID 7536251

IUPAC10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O5S/c1-24-9-5-6-12(11(7-9)20(22)23)25-8-14-18-16(21)15-10-3-2-4-13(10)26-17(15)19-14/h5-7H,2-4,8H2,1H3,(H,18,19,21)
InChIKeyDYAGNXLOECQMSJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.97
Rot. Bonds5

About 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7536251) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7536251
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O5S/c1-24-9-5-6-12(11(7-9)20(22)23)25-8-14-18-16(21)15-10-3-2-4-13(10)26-17(15)19-14/h5-7H,2-4,8H2,1H3,(H,18,19,21)
InChIKeyDYAGNXLOECQMSJ-UHFFFAOYSA-N
XLogP2.97
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7506568
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
(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
2-[[[(4-methoxyphenyl)-phenylmethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42918151
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126263507
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium
CID 2690650
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 7506757
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
(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-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2285712
10-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2689931

Frequently Asked Questions

What is the IUPAC name of 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7536251) is 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1ccc(OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c([N+](=O)[O-])c1.
What is the InChIKey of 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is DYAGNXLOECQMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-24-9-5-6-12(11(7-9)20(22)23)25-8-14-18-16(21)15-10-3-2-4-13(10)26-17(15)19-14/h5-7H,2-4,8H2,1H3,(H,18,19,21).
What are the key properties of 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 373.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7536251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).