(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one

C18H19NO4S — CID 129356062

IUPAC(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H19NO4S/c20-18(9-8-16-7-4-13-23-16)19-11-10-17(24(21,22)14-12-19)15-5-2-1-3-6-15/h1-9,13,17H,10-12,14H2/b9-8+/t17-/m0/s1
InChIKeyBRPBEKQJICUYGV-IJDCCNJMSA-N
MW345.42 g/mol
LogP2.68
Rot. Bonds3

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

(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 129356062) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID129356062
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H19NO4S/c20-18(9-8-16-7-4-13-23-16)19-11-10-17(24(21,22)14-12-19)15-5-2-1-3-6-15/h1-9,13,17H,10-12,14H2/b9-8+/t17-/m0/s1
InChIKeyBRPBEKQJICUYGV-IJDCCNJMSA-N
XLogP2.68
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.68
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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Related Compounds

(E)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 129356064
(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 121192034
(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 121192090
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 129356062) is (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is BRPBEKQJICUYGV-IJDCCNJMSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-18(9-8-16-7-4-13-23-16)19-11-10-17(24(21,22)14-12-19)15-5-2-1-3-6-15/h1-9,13,17H,10-12,14H2/b9-8+/t17-/m0/s1.
What are the key properties of (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 345.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 129356062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).