acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine

C22H18Cl3F3N2O2S — CID 143456238

About acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine

acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine (PubChem CID 143456238) has the molecular formula C22H18Cl3F3N2O2S and a molecular weight of 537.82 g/mol. Its IUPAC name is acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine.

Molecular Properties

• Compound Name: acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine
• PubChem CID: 143456238
• Molecular Formula: C22H18Cl3F3N2O2S
• Molecular Weight: 537.82 g/mol
• Exact Mass: 536.01
• IUPAC Name: acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine
• SMILES: CC(=O)O.CC1=C(C(F)(F)F)N2C(=NC1)CS[C@H](c1cccc(Cl)c1Cl)c1cc(Cl)ccc12
• InChI: InChI=1S/C20H14Cl3F3N2S.C2H4O2/c1-10-8-27-16-9-29-18(12-3-2-4-14(22)17(12)23)13-7-11(21)5-6-15(13)28(16)19(10)20(24,25)26;1-2(3)4/h2-7,18H,8-9H2,1H3;1H3,(H,3,4)/t18-;/m1./s1
• InChIKey: WEBQUCCZGNHVRQ-GMUIIQOCSA-N
• XLogP: 7.63
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.82
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine?

The IUPAC name of acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine (CID 143456238) is acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine.

What is the SMILES notation for acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine?

The canonical SMILES for acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine is CC(=O)O.CC1=C(C(F)(F)F)N2C(=NC1)CS[C@H](c1cccc(Cl)c1Cl)c1cc(Cl)ccc12.

What is the InChIKey of acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine?

The InChIKey is WEBQUCCZGNHVRQ-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H14Cl3F3N2S.C2H4O2/c1-10-8-27-16-9-29-18(12-3-2-4-14(22)17(12)23)13-7-11(21)5-6-15(13)28(16)19(10)20(24,25)26;1-2(3)4/h2-7,18H,8-9H2,1H3;1H3,(H,3,4)/t18-;/m1./s1.

What are the key properties of acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine?

acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine has a molecular weight of 537.82 g/mol, XLogP of 7.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine is sourced from PubChem (CID 143456238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).