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

C18H17NO2S — CID 139197557

IUPACethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@H]1SCc2ccccc2N=C1c1ccccc1
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/h3-11,17H,2,12H2,1H3/t17-/m0/s1
InChIKeyBLXMGNBFLWOLKN-KRWDZBQOSA-N
MW311.41 g/mol
LogP3.99
Rot. Bonds3

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

ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate (PubChem CID 139197557) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
PubChem CID139197557
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Nameethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@H]1SCc2ccccc2N=C1c1ccccc1
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/h3-11,17H,2,12H2,1H3/t17-/m0/s1
InChIKeyBLXMGNBFLWOLKN-KRWDZBQOSA-N
XLogP3.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
Ethyl 3-[2-(3-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-oxopropanoate
CID 358408
Ethyl 2,2-difluoro-3-phenyl-3-phenyliminopropanoate
CID 177849746
2H-1,4-Benzothiazine-2-carboxylic acid, 2-methyl-3-phenyl-, ethyl ester
CID 354061
Ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
CID 91455639
ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate
CID 15151317
ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate
CID 134921737
ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate
CID 135014662
ethyl 5,5-dideuterio-2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate
CID 135014701
(R*)-3-Ethoxycarbonyl-2-(4-chlorophenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197559
(R*)-3-Ethoxycarbonyl-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197561
Ethyl 2,2-dimethyl-3-phenyl-3-phenyliminopropanoate
CID 139248756

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate (CID 139197557) is ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate is CCOC(=O)[C@H]1SCc2ccccc2N=C1c1ccccc1.
What is the InChIKey of ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The InChIKey is BLXMGNBFLWOLKN-KRWDZBQOSA-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/h3-11,17H,2,12H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-phenyl-3,5-dihydro-4,1-benzothiazepine-3-carboxylate is sourced from PubChem (CID 139197557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).