methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate

C18H13NO3S — CID 11846259

IUPACmethyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate
SMILESCOC(=O)c1noc(C)c2c(-c3cc4ccccc4s3)ccc1-2
InChIInChI=1S/C18H13NO3S/c1-10-16-12(15-9-11-5-3-4-6-14(11)23-15)7-8-13(16)17(19-22-10)18(20)21-2/h3-9H,1-2H3
InChIKeyDPQJKQMQVFNQFN-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.76
Rot. Bonds2

About methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate

methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate (PubChem CID 11846259) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate
PubChem CID11846259
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Namemethyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate
SMILESCOC(=O)c1noc(C)c2c(-c3cc4ccccc4s3)ccc1-2
InChIInChI=1S/C18H13NO3S/c1-10-16-12(15-9-11-5-3-4-6-14(11)23-15)7-8-13(16)17(19-22-10)18(20)21-2/h3-9H,1-2H3
InChIKeyDPQJKQMQVFNQFN-UHFFFAOYSA-N
XLogP4.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate?
The IUPAC name of methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate (CID 11846259) is methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate.
What is the SMILES notation for methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate?
The canonical SMILES for methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate is COC(=O)c1noc(C)c2c(-c3cc4ccccc4s3)ccc1-2.
What is the InChIKey of methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate?
The InChIKey is DPQJKQMQVFNQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c1-10-16-12(15-9-11-5-3-4-6-14(11)23-15)7-8-13(16)17(19-22-10)18(20)21-2/h3-9H,1-2H3.
What are the key properties of methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate?
methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1-benzothiophen-2-yl)-1-methylcyclopenta[d]oxazine-4-carboxylate is sourced from PubChem (CID 11846259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).