(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

C17H19N3OS — CID 51644135

IUPAC(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESC[C@@H]1CCN(C(=O)/C=C/c2cnn(C)c2)c2ccccc2S1
InChIInChI=1S/C17H19N3OS/c1-13-9-10-20(15-5-3-4-6-16(15)22-13)17(21)8-7-14-11-18-19(2)12-14/h3-8,11-13H,9-10H2,1-2H3/b8-7+/t13-/m1/s1
InChIKeyBMGZSTHTGOZGAB-SBDDDAINSA-N
MW313.43 g/mol
LogP3.35
Rot. Bonds2

About (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 51644135) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID51644135
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESC[C@@H]1CCN(C(=O)/C=C/c2cnn(C)c2)c2ccccc2S1
InChIInChI=1S/C17H19N3OS/c1-13-9-10-20(15-5-3-4-6-16(15)22-13)17(21)8-7-14-11-18-19(2)12-14/h3-8,11-13H,9-10H2,1-2H3/b8-7+/t13-/m1/s1
InChIKeyBMGZSTHTGOZGAB-SBDDDAINSA-N
XLogP3.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
CID 16573656
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767108
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550289
(E)-1-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 95216606
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone
CID 95347682
[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
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 51644135) is (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is C[C@@H]1CCN(C(=O)/C=C/c2cnn(C)c2)c2ccccc2S1.
What is the InChIKey of (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is BMGZSTHTGOZGAB-SBDDDAINSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-9-10-20(15-5-3-4-6-16(15)22-13)17(21)8-7-14-11-18-19(2)12-14/h3-8,11-13H,9-10H2,1-2H3/b8-7+/t13-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 313.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 51644135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).