propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate

C23H21ClF3N3O3S — CID 68919085

IUPACpropan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
SMILESCOc1cccc(C2SC(CC(=O)OC(C)C)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1
InChIInChI=1S/C23H21ClF3N3O3S/c1-12(2)33-19(31)11-18-21-28-29-22(23(25,26)27)30(21)17-8-7-14(24)10-16(17)20(34-18)13-5-4-6-15(9-13)32-3/h4-10,12,18,20H,11H2,1-3H3
InChIKeyBDTASJGGWNNSBA-UHFFFAOYSA-N
MW511.95 g/mol
LogP6.17
Rot. Bonds5

About propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate

propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (PubChem CID 68919085) has the molecular formula C23H21ClF3N3O3S and a molecular weight of 511.95 g/mol. Its IUPAC name is propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
PubChem CID68919085
Molecular FormulaC23H21ClF3N3O3S
Molecular Weight511.95 g/mol
Exact Mass511.09
IUPAC Namepropan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
SMILESCOc1cccc(C2SC(CC(=O)OC(C)C)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1
InChIInChI=1S/C23H21ClF3N3O3S/c1-12(2)33-19(31)11-18-21-28-29-22(23(25,26)27)30(21)17-8-7-14(24)10-16(17)20(34-18)13-5-4-6-15(9-13)32-3/h4-10,12,18,20H,11H2,1-3H3
InChIKeyBDTASJGGWNNSBA-UHFFFAOYSA-N
XLogP6.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.95
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate with MolForge

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Related Compounds

propan-2-yl 2-[(4R,6R)-8-chloro-1-(1,1-difluoropropyl)-6-(3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 143456061
propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68919299
2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916266
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68919040
propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68920014
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
2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68919795
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate
CID 87623086
ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
CID 68916706
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924800
ethyl 2-[8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68924349
methyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68922491

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (CID 68919085) is propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is COc1cccc(C2SC(CC(=O)OC(C)C)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1.
What is the InChIKey of propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?
The InChIKey is BDTASJGGWNNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3S/c1-12(2)33-19(31)11-18-21-28-29-22(23(25,26)27)30(21)17-8-7-14(24)10-16(17)20(34-18)13-5-4-6-15(9-13)32-3/h4-10,12,18,20H,11H2,1-3H3.
What are the key properties of propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?
propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate has a molecular weight of 511.95 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is sourced from PubChem (CID 68919085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).