[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C19H19NO3S2 — CID 7550289

IUPAC[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@H]1CCN(C(=O)COC(=O)/C=C/c2ccsc2)c2ccccc2S1
InChIInChI=1S/C19H19NO3S2/c1-14-8-10-20(16-4-2-3-5-17(16)25-14)18(21)12-23-19(22)7-6-15-9-11-24-13-15/h2-7,9,11,13-14H,8,10,12H2,1H3/b7-6+/t14-/m0/s1
InChIKeyCWJKGMWQTJQYAU-UZYOAWRESA-N
MW373.50 g/mol
LogP4.22
Rot. Bonds4

About [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7550289) has the molecular formula C19H19NO3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7550289
Molecular FormulaC19H19NO3S2
Molecular Weight373.50 g/mol
Exact Mass373.08
IUPAC Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@H]1CCN(C(=O)COC(=O)/C=C/c2ccsc2)c2ccccc2S1
InChIInChI=1S/C19H19NO3S2/c1-14-8-10-20(16-4-2-3-5-17(16)25-14)18(21)12-23-19(22)7-6-15-9-11-24-13-15/h2-7,9,11,13-14H,8,10,12H2,1H3/b7-6+/t14-/m0/s1
InChIKeyCWJKGMWQTJQYAU-UZYOAWRESA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767108
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787121
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860567
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55995079
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567321
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7550289) is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is C[C@H]1CCN(C(=O)COC(=O)/C=C/c2ccsc2)c2ccccc2S1.
What is the InChIKey of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is CWJKGMWQTJQYAU-UZYOAWRESA-N. The full InChI is InChI=1S/C19H19NO3S2/c1-14-8-10-20(16-4-2-3-5-17(16)25-14)18(21)12-23-19(22)7-6-15-9-11-24-13-15/h2-7,9,11,13-14H,8,10,12H2,1H3/b7-6+/t14-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 373.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7550289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).