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

C21H20ClNO3S — CID 7787121

IUPAC[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@H]1CCN(C(=O)COC(=O)/C=C/c2cccc(Cl)c2)c2ccccc2S1
InChIInChI=1S/C21H20ClNO3S/c1-15-11-12-23(18-7-2-3-8-19(18)27-15)20(24)14-26-21(25)10-9-16-5-4-6-17(22)13-16/h2-10,13,15H,11-12,14H2,1H3/b10-9+/t15-/m0/s1
InChIKeyCPQULNYWLPGYLV-FEAKQIBJSA-N
MW401.92 g/mol
LogP4.81
Rot. Bonds4

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

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 7787121) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID7787121
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@H]1CCN(C(=O)COC(=O)/C=C/c2cccc(Cl)c2)c2ccccc2S1
InChIInChI=1S/C21H20ClNO3S/c1-15-11-12-23(18-7-2-3-8-19(18)27-15)20(24)14-26-21(25)10-9-16-5-4-6-17(22)13-16/h2-10,13,15H,11-12,14H2,1H3/b10-9+/t15-/m0/s1
InChIKeyCPQULNYWLPGYLV-FEAKQIBJSA-N
XLogP4.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 7787121) is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-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-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is C[C@H]1CCN(C(=O)COC(=O)/C=C/c2cccc(Cl)c2)c2ccccc2S1.
What is the InChIKey of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is CPQULNYWLPGYLV-FEAKQIBJSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-15-11-12-23(18-7-2-3-8-19(18)27-15)20(24)14-26-21(25)10-9-16-5-4-6-17(22)13-16/h2-10,13,15H,11-12,14H2,1H3/b10-9+/t15-/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-(3-chlorophenyl)prop-2-enoate?
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 401.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7787121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).