(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate

C17H17NO3S — CID 139805388

IUPAC(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C3C=CC3SC3CCN23)cc1
InChIInChI=1S/C17H17NO3S/c1-20-12-4-2-11(3-5-12)10-21-17(19)16-13-6-7-14(13)22-15-8-9-18(15)16/h2-7,14-15H,8-10H2,1H3
InChIKeyWURDJBPUGBJBDM-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.71
Rot. Bonds4

About (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate

(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate (PubChem CID 139805388) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
PubChem CID139805388
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C3C=CC3SC3CCN23)cc1
InChIInChI=1S/C17H17NO3S/c1-20-12-4-2-11(3-5-12)10-21-17(19)16-13-6-7-14(13)22-15-8-9-18(15)16/h2-7,14-15H,8-10H2,1H3
InChIKeyWURDJBPUGBJBDM-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate (CID 139805388) is (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate is COc1ccc(COC(=O)C2=C3C=CC3SC3CCN23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?
The InChIKey is WURDJBPUGBJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-20-12-4-2-11(3-5-12)10-21-17(19)16-13-6-7-14(13)22-15-8-9-18(15)16/h2-7,14-15H,8-10H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate?
(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate is sourced from PubChem (CID 139805388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).