3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid

C20H19NO2S — CID 70381184

IUPAC3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid
SMILESCCC(CC(=O)O)c1cccc2c1Sc1cc(C#N)ccc1CC2
InChIInChI=1S/C20H19NO2S/c1-2-14(11-19(22)23)17-5-3-4-16-9-8-15-7-6-13(12-21)10-18(15)24-20(16)17/h3-7,10,14H,2,8-9,11H2,1H3,(H,22,23)
InChIKeyUMUJJMCJNUKTIQ-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.78
Rot. Bonds4

About 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid

3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid (PubChem CID 70381184) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid.

Molecular Properties

Compound Name3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid
PubChem CID70381184
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid
SMILESCCC(CC(=O)O)c1cccc2c1Sc1cc(C#N)ccc1CC2
InChIInChI=1S/C20H19NO2S/c1-2-14(11-19(22)23)17-5-3-4-16-9-8-15-7-6-13(12-21)10-18(15)24-20(16)17/h3-7,10,14H,2,8-9,11H2,1H3,(H,22,23)
InChIKeyUMUJJMCJNUKTIQ-UHFFFAOYSA-N
XLogP4.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid?
The IUPAC name of 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid (CID 70381184) is 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid.
What is the SMILES notation for 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid?
The canonical SMILES for 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid is CCC(CC(=O)O)c1cccc2c1Sc1cc(C#N)ccc1CC2.
What is the InChIKey of 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid?
The InChIKey is UMUJJMCJNUKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-2-14(11-19(22)23)17-5-3-4-16-9-8-15-7-6-13(12-21)10-18(15)24-20(16)17/h3-7,10,14H,2,8-9,11H2,1H3,(H,22,23).
What are the key properties of 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid?
3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid has a molecular weight of 337.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-5,6-dihydrobenzo[b][1]benzothiepin-10-yl)pentanoic acid is sourced from PubChem (CID 70381184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).