methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate

C12H10F3NO2S — CID 22620717

IUPACmethyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCOC(=O)C1=CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C12H10F3NO2S/c1-18-11(17)10-5-16-9-3-2-8(12(13,14)15)4-7(9)6-19-10/h2-5,16H,6H2,1H3
InChIKeyAIBDDTXJWVGOFH-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.38
Rot. Bonds1

About methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate

methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate (PubChem CID 22620717) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
PubChem CID22620717
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Namemethyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCOC(=O)C1=CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C12H10F3NO2S/c1-18-11(17)10-5-16-9-3-2-8(12(13,14)15)4-7(9)6-19-10/h2-5,16H,6H2,1H3
InChIKeyAIBDDTXJWVGOFH-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 71733806
7-(Trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylic acid
CID 17886843
7-(Trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
CID 22620729
methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
CID 22735282
(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
CID 56987354
methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate
CID 57004725
3-(Dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid
CID 57210147
(3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
CID 70071633
methyl (Z)-3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate
CID 70158313
Methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate
CID 70158316
2-(Trifluoromethylthio)-3-(p-methylanilino)-2-butenoic acid methyl ester
CID 102114285
methyl (Z)-2-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 142923066

Frequently Asked Questions

What is the IUPAC name of methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The IUPAC name of methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate (CID 22620717) is methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate is COC(=O)C1=CNc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The InChIKey is AIBDDTXJWVGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-18-11(17)10-5-16-9-3-2-8(12(13,14)15)4-7(9)6-19-10/h2-5,16H,6H2,1H3.
What are the key properties of methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate has a molecular weight of 289.28 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate is sourced from PubChem (CID 22620717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).