2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid

C23H15ClF3N3O2S — CID 68921599

IUPAC2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1S[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc2-n2c1nnc2C(F)(F)F
InChIInChI=1S/C23H15ClF3N3O2S/c24-13-8-9-17-16(10-13)20(15-7-3-5-12-4-1-2-6-14(12)15)33-18(11-19(31)32)21-28-29-22(30(17)21)23(25,26)27/h1-10,18,20H,11H2,(H,31,32)/t18-,20-/m0/s1
InChIKeyQLGRKEHKUPLMPT-ICSRJNTNSA-N
MW489.91 g/mol
LogP6.44
Rot. Bonds3

About 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid

2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (PubChem CID 68921599) has the molecular formula C23H15ClF3N3O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
PubChem CID68921599
Molecular FormulaC23H15ClF3N3O2S
Molecular Weight489.91 g/mol
Exact Mass489.05
IUPAC Name2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1S[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc2-n2c1nnc2C(F)(F)F
InChIInChI=1S/C23H15ClF3N3O2S/c24-13-8-9-17-16(10-13)20(15-7-3-5-12-4-1-2-6-14(12)15)33-18(11-19(31)32)21-28-29-22(30(17)21)23(25,26)27/h1-10,18,20H,11H2,(H,31,32)/t18-,20-/m0/s1
InChIKeyQLGRKEHKUPLMPT-ICSRJNTNSA-N
XLogP6.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (CID 68921599) is 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is O=C(O)C[C@@H]1S[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc2-n2c1nnc2C(F)(F)F.
What is the InChIKey of 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
The InChIKey is QLGRKEHKUPLMPT-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c24-13-8-9-17-16(10-13)20(15-7-3-5-12-4-1-2-6-14(12)15)33-18(11-19(31)32)21-28-29-22(30(17)21)23(25,26)27/h1-10,18,20H,11H2,(H,31,32)/t18-,20-/m0/s1.
What are the key properties of 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid has a molecular weight of 489.91 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is sourced from PubChem (CID 68921599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).