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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Related Compounds

2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid
CID 135263398
4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one
CID 70937321
(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid
CID 67721375
1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one
CID 154508514
1-phenoxathiin-3-ylpropan-2-one
CID 170962593
2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one
CID 12594399
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
CID 84786847
1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
CID 15512540
2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]oxyacetic acid
CID 60667849
ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid
CID 143844110

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).