ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate

C18H16ClNO2S — CID 139197561

IUPACethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1SCc2ccccc2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2S/c1-2-22-18(21)17-16(12-7-9-14(19)10-8-12)20-15-6-4-3-5-13(15)11-23-17/h3-10,17H,2,11H2,1H3/t17-/m1/s1
InChIKeyIXPNTBOQBUUWMS-QGZVFWFLSA-N
MW345.85 g/mol
LogP4.64
Rot. Bonds3

About ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate

ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate (PubChem CID 139197561) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
PubChem CID139197561
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Nameethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1SCc2ccccc2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2S/c1-2-22-18(21)17-16(12-7-9-14(19)10-8-12)20-15-6-4-3-5-13(15)11-23-17/h3-10,17H,2,11H2,1H3/t17-/m1/s1
InChIKeyIXPNTBOQBUUWMS-QGZVFWFLSA-N
XLogP4.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(3-chloro-2-fluorophenyl)imino-3-phenylpropanoate
CID 91521613
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
CID 139197557
(R*)-3-Ethoxycarbonyl-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197559
4-(4-Chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 78590739
Methyl 3-(3-chloro-2-methylphenyl)imino-4-(2-methoxy-2-oxoethyl)thiolane-2-carboxylate
CID 141571552
4-(4-Chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737158
(2R)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7996753
(2R)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7996754
(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7996756
(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7996757
Ethyl 2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
CID 11858583
(2S)-4-(4-chlorophenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 15785369

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate (CID 139197561) is ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate is CCOC(=O)[C@@H]1SCc2ccccc2N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The InChIKey is IXPNTBOQBUUWMS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-2-22-18(21)17-16(12-7-9-14(19)10-8-12)20-15-6-4-3-5-13(15)11-23-17/h3-10,17H,2,11H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate has a molecular weight of 345.85 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate is sourced from PubChem (CID 139197561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).