[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate

C22H23NO3S2 — CID 7744213

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H23NO3S2/c24-20(23-19-7-3-5-15-4-1-2-6-18(15)19)14-26-21(25)16-8-10-17(11-9-16)22-27-12-13-28-22/h1-2,4,6,8-11,19,22H,3,5,7,12-14H2,(H,23,24)/t19-/m0/s1
InChIKeyKFYYFQQBQLJUQA-IBGZPJMESA-N
MW413.56 g/mol
LogP4.52
Rot. Bonds5

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744213) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744213
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H23NO3S2/c24-20(23-19-7-3-5-15-4-1-2-6-18(15)19)14-26-21(25)16-8-10-17(11-9-16)22-27-12-13-28-22/h1-2,4,6,8-11,19,22H,3,5,7,12-14H2,(H,23,24)/t19-/m0/s1
InChIKeyKFYYFQQBQLJUQA-IBGZPJMESA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-cyanobenzoate
CID 2592300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
CID 55386101
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate
CID 2585306
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(2-methylpropoxy)benzoate
CID 7210652
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 18276080

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744213) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate is O=C(COC(=O)c1ccc(C2SCCS2)cc1)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is KFYYFQQBQLJUQA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO3S2/c24-20(23-19-7-3-5-15-4-1-2-6-18(15)19)14-26-21(25)16-8-10-17(11-9-16)22-27-12-13-28-22/h1-2,4,6,8-11,19,22H,3,5,7,12-14H2,(H,23,24)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 413.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).