(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one

C20H20ClNO3S — CID 121192034

IUPAC(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H20ClNO3S/c21-18-9-6-16(7-10-18)8-11-20(23)22-13-12-19(26(24,25)15-14-22)17-4-2-1-3-5-17/h1-11,19H,12-15H2/b11-8+
InChIKeyRLXQKGHYMRSGQR-DHZHZOJOSA-N
MW389.90 g/mol
LogP3.74
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 121192034) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID121192034
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C20H20ClNO3S/c21-18-9-6-16(7-10-18)8-11-20(23)22-13-12-19(26(24,25)15-14-22)17-4-2-1-3-5-17/h1-11,19H,12-15H2/b11-8+
InChIKeyRLXQKGHYMRSGQR-DHZHZOJOSA-N
XLogP3.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.74
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-(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
(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)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 129356062
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(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-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-3-(3,4-dimethoxyphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 119104395
2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one (CID 121192034) is (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is RLXQKGHYMRSGQR-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c21-18-9-6-16(7-10-18)8-11-20(23)22-13-12-19(26(24,25)15-14-22)17-4-2-1-3-5-17/h1-11,19H,12-15H2/b11-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 389.90 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 121192034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).