2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid

C17H16O3S — CID 3067921

IUPAC2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid
SMILESCOc1cccc2c1SCc1ccccc1C2CC(=O)O
InChIInChI=1S/C17H16O3S/c1-20-15-8-4-7-13-14(9-16(18)19)12-6-3-2-5-11(12)10-21-17(13)15/h2-8,14H,9-10H2,1H3,(H,18,19)
InChIKeyQKPSDEQAFUFFKQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.91
Rot. Bonds3

About 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid

2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid (PubChem CID 3067921) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid
PubChem CID3067921
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid
SMILESCOc1cccc2c1SCc1ccccc1C2CC(=O)O
InChIInChI=1S/C17H16O3S/c1-20-15-8-4-7-13-14(9-16(18)19)12-6-3-2-5-11(12)10-21-17(13)15/h2-8,14H,9-10H2,1H3,(H,18,19)
InChIKeyQKPSDEQAFUFFKQ-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid?
The IUPAC name of 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid (CID 3067921) is 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid?
The canonical SMILES for 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid is COc1cccc2c1SCc1ccccc1C2CC(=O)O.
What is the InChIKey of 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid?
The InChIKey is QKPSDEQAFUFFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-15-8-4-7-13-14(9-16(18)19)12-6-3-2-5-11(12)10-21-17(13)15/h2-8,14H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid?
2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid has a molecular weight of 300.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid is sourced from PubChem (CID 3067921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).