2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine

C19H23NO2S — CID 173452264

IUPAC2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine
SMILESCC(C)N.O=C(O)Cc1ccc2c(c1)CCc1ccccc1S2
InChIInChI=1S/C16H14O2S.C3H9N/c17-16(18)10-11-5-8-15-13(9-11)7-6-12-3-1-2-4-14(12)19-15;1-3(2)4/h1-5,8-9H,6-7,10H2,(H,17,18);3H,4H2,1-2H3
InChIKeyRIFHSEMPJIJDIE-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.92
Rot. Bonds2

About 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine

2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine (PubChem CID 173452264) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine.

Molecular Properties

Compound Name2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine
PubChem CID173452264
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine
SMILESCC(C)N.O=C(O)Cc1ccc2c(c1)CCc1ccccc1S2
InChIInChI=1S/C16H14O2S.C3H9N/c17-16(18)10-11-5-8-15-13(9-11)7-6-12-3-1-2-4-14(12)19-15;1-3(2)4/h1-5,8-9H,6-7,10H2,(H,17,18);3H,4H2,1-2H3
InChIKeyRIFHSEMPJIJDIE-UHFFFAOYSA-N
XLogP3.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine?
The IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine (CID 173452264) is 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine.
What is the SMILES notation for 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine?
The canonical SMILES for 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine is CC(C)N.O=C(O)Cc1ccc2c(c1)CCc1ccccc1S2.
What is the InChIKey of 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine?
The InChIKey is RIFHSEMPJIJDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S.C3H9N/c17-16(18)10-11-5-8-15-13(9-11)7-6-12-3-1-2-4-14(12)19-15;1-3(2)4/h1-5,8-9H,6-7,10H2,(H,17,18);3H,4H2,1-2H3.
What are the key properties of 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine?
2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine has a molecular weight of 329.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine is sourced from PubChem (CID 173452264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).