10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

C21H24N2O3S — CID 4075791

IUPAC10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCOc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccccc23)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-21-13-16(15-6-4-5-7-17(15)26-21)22-20(27)23(21)11-10-14-8-9-18(24-2)19(12-14)25-3/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,27)
InChIKeyDFPNTDTXNOWTSC-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.68
Rot. Bonds5

About 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 4075791) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID4075791
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCOc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccccc23)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-21-13-16(15-6-4-5-7-17(15)26-21)22-20(27)23(21)11-10-14-8-9-18(24-2)19(12-14)25-3/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,27)
InChIKeyDFPNTDTXNOWTSC-UHFFFAOYSA-N
XLogP3.68
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 4075791) is 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is COc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccccc23)cc1OC.
What is the InChIKey of 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is DFPNTDTXNOWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-21-13-16(15-6-4-5-7-17(15)26-21)22-20(27)23(21)11-10-14-8-9-18(24-2)19(12-14)25-3/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,27).
What are the key properties of 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 384.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 4075791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).