ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate

C19H18FNO2S — CID 42643703

IUPACethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO2S/c1-3-23-19(22)17-12(2)21-15-6-4-5-7-16(15)24-18(17)13-8-10-14(20)11-9-13/h4-11,18,21H,3H2,1-2H3
InChIKeyDTIHFHAVWZYOGH-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.92
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate

ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate (PubChem CID 42643703) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
PubChem CID42643703
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO2S/c1-3-23-19(22)17-12(2)21-15-6-4-5-7-16(15)24-18(17)13-8-10-14(20)11-9-13/h4-11,18,21H,3H2,1-2H3
InChIKeyDTIHFHAVWZYOGH-UHFFFAOYSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate (CID 42643703) is ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The InChIKey is DTIHFHAVWZYOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-3-23-19(22)17-12(2)21-15-6-4-5-7-16(15)24-18(17)13-8-10-14(20)11-9-13/h4-11,18,21H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate is sourced from PubChem (CID 42643703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).