3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid

C16H14O3S — CID 3045903

IUPAC3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1c(cccc1C(=O)O)S2
InChIInChI=1S/C16H14O3S/c1-19-11-6-8-14-10(9-11)5-7-12-13(16(17)18)3-2-4-15(12)20-14/h2-4,6,8-9H,5,7H2,1H3,(H,17,18)
InChIKeyOMSWMNZXNFEOGM-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.64
Rot. Bonds2

About 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid

3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid (PubChem CID 3045903) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid
PubChem CID3045903
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1c(cccc1C(=O)O)S2
InChIInChI=1S/C16H14O3S/c1-19-11-6-8-14-10(9-11)5-7-12-13(16(17)18)3-2-4-15(12)20-14/h2-4,6,8-9H,5,7H2,1H3,(H,17,18)
InChIKeyOMSWMNZXNFEOGM-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid?
The IUPAC name of 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid (CID 3045903) is 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid.
What is the SMILES notation for 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid?
The canonical SMILES for 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid is COc1ccc2c(c1)CCc1c(cccc1C(=O)O)S2.
What is the InChIKey of 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid?
The InChIKey is OMSWMNZXNFEOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-19-11-6-8-14-10(9-11)5-7-12-13(16(17)18)3-2-4-15(12)20-14/h2-4,6,8-9H,5,7H2,1H3,(H,17,18).
What are the key properties of 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid?
3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid is sourced from PubChem (CID 3045903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).