ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate

C18H17NO2S — CID 11858584

IUPACethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ccccc2CS1
InChIInChI=1S/C18H17NO2S/c1-2-21-18(20)17-16(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)12-22-17/h3-11,19H,2,12H2,1H3
InChIKeyFCQUCRRKUOSRFG-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.28
Rot. Bonds3

About ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate

ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate (PubChem CID 11858584) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
PubChem CID11858584
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Nameethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ccccc2CS1
InChIInChI=1S/C18H17NO2S/c1-2-21-18(20)17-16(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)12-22-17/h3-11,19H,2,12H2,1H3
InChIKeyFCQUCRRKUOSRFG-UHFFFAOYSA-N
XLogP4.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylsulfanyl)ethyl 3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylate
CID 2937268
Ethyl 4-anilino-2,5-dihydrothiophene-3-carboxylate
CID 310630
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Z-3-phenyl-3-phenylamino acrylic acid ethylester
CID 5381921
methyl (Z)-3-anilino-3-phenylprop-2-enoate
CID 10999567
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
methyl (Z)-3-anilino-3-benzylsulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 134920767
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770
ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate
CID 164677284
ethyl (E)-3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
CID 164677842
ethyl (E)-3-[2-[2-(3-fluorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
CID 164677843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate (CID 11858584) is ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2ccccc2CS1.
What is the InChIKey of ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The InChIKey is FCQUCRRKUOSRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-21-18(20)17-16(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)12-22-17/h3-11,19H,2,12H2,1H3.
What are the key properties of ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate is sourced from PubChem (CID 11858584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).