10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C21H23N3O5S — CID 4285541

IUPAC10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-21-12-16(15-11-14(24(25)26)5-7-17(15)29-21)22-20(30)23(21)9-8-13-4-6-18(27-2)19(10-13)28-3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,22,30)
InChIKeyTXMIREQOUMZOEL-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.58
Rot. Bonds6

About 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 4285541) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID4285541
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-21-12-16(15-11-14(24(25)26)5-7-17(15)29-21)22-20(30)23(21)9-8-13-4-6-18(27-2)19(10-13)28-3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,22,30)
InChIKeyTXMIREQOUMZOEL-UHFFFAOYSA-N
XLogP3.58
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 4285541) is 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is COc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC.
What is the InChIKey of 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is TXMIREQOUMZOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-21-12-16(15-11-14(24(25)26)5-7-17(15)29-21)22-20(30)23(21)9-8-13-4-6-18(27-2)19(10-13)28-3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,22,30).
What are the key properties of 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 429.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 4285541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).