(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one

C19H19NO5S2 — CID 129356767

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C19H19NO5S2/c21-19(6-4-14-3-5-15-16(12-14)25-13-24-15)20-8-7-18(17-2-1-10-26-17)27(22,23)11-9-20/h1-6,10,12,18H,7-9,11,13H2/b6-4+/t18-/m0/s1
InChIKeyHTHIYTXQGYSPHI-JXTAAOLFSA-N
MW405.50 g/mol
LogP2.88
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one (PubChem CID 129356767) has the molecular formula C19H19NO5S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one
PubChem CID129356767
Molecular FormulaC19H19NO5S2
Molecular Weight405.50 g/mol
Exact Mass405.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C19H19NO5S2/c21-19(6-4-14-3-5-15-16(12-14)25-13-24-15)20-8-7-18(17-2-1-10-26-17)27(22,23)11-9-20/h1-6,10,12,18H,7-9,11,13H2/b6-4+/t18-/m0/s1
InChIKeyHTHIYTXQGYSPHI-JXTAAOLFSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 121192349
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
CID 90522377
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
CID 121191429
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one (CID 129356767) is (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one?
The InChIKey is HTHIYTXQGYSPHI-JXTAAOLFSA-N. The full InChI is InChI=1S/C19H19NO5S2/c21-19(6-4-14-3-5-15-16(12-14)25-13-24-15)20-8-7-18(17-2-1-10-26-17)27(22,23)11-9-20/h1-6,10,12,18H,7-9,11,13H2/b6-4+/t18-/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one has a molecular weight of 405.50 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 129356767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).