(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one

C17H17NO2S — CID 16573656

IUPAC(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2ccco2)c2ccccc2S1
InChIInChI=1S/C17H17NO2S/c1-13-10-11-18(15-6-2-3-7-16(15)21-13)17(19)9-8-14-5-4-12-20-14/h2-9,12-13H,10-11H2,1H3/b9-8+
InChIKeyUXYBTMFAWMTKSI-CMDGGOBGSA-N
MW299.40 g/mol
LogP4.21
Rot. Bonds2

About (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one

(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one (PubChem CID 16573656) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
PubChem CID16573656
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2ccco2)c2ccccc2S1
InChIInChI=1S/C17H17NO2S/c1-13-10-11-18(15-6-2-3-7-16(15)21-13)17(19)9-8-14-5-4-12-20-14/h2-9,12-13H,10-11H2,1H3/b9-8+
InChIKeyUXYBTMFAWMTKSI-CMDGGOBGSA-N
XLogP4.21
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 94635248
(E)-3-(furan-2-yl)-1-(2-methylidene-1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 11310590
N-cyclohexyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carboxamide
CID 17448242
(2R)-4-[(E)-3-(furan-2-yl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101383
(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 24653451
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 139256760
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 30094685
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767108
1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069137

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one (CID 16573656) is (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one is CC1CCN(C(=O)/C=C/c2ccco2)c2ccccc2S1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
The InChIKey is UXYBTMFAWMTKSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-10-11-18(15-6-2-3-7-16(15)21-13)17(19)9-8-14-5-4-12-20-14/h2-9,12-13H,10-11H2,1H3/b9-8+.
What are the key properties of (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one has a molecular weight of 299.40 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 16573656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).