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

C22H25NO3S — CID 99884092

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCS[C@H](c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H25NO3S/c1-25-19-10-8-17(16-20(19)26-2)9-11-22(24)23-13-12-21(27-15-14-23)18-6-4-3-5-7-18/h3-11,16,21H,12-15H2,1-2H3/b11-9+/t21-/m0/s1
InChIKeyPHSPIOUMMPJENY-ZUURVNMSSA-N
MW383.51 g/mol
LogP4.42
Rot. Bonds5

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

(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one (PubChem CID 99884092) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one
PubChem CID99884092
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCS[C@H](c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H25NO3S/c1-25-19-10-8-17(16-20(19)26-2)9-11-22(24)23-13-12-21(27-15-14-23)18-6-4-3-5-7-18/h3-11,16,21H,12-15H2,1-2H3/b11-9+/t21-/m0/s1
InChIKeyPHSPIOUMMPJENY-ZUURVNMSSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.42
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)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 131702985
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
3-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 171139192
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one (CID 99884092) is (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCS[C@H](c3ccccc3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one?
The InChIKey is PHSPIOUMMPJENY-ZUURVNMSSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-25-19-10-8-17(16-20(19)26-2)9-11-22(24)23-13-12-21(27-15-14-23)18-6-4-3-5-7-18/h3-11,16,21H,12-15H2,1-2H3/b11-9+/t21-/m0/s1.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one has a molecular weight of 383.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 99884092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).