2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone

C17H17Cl2NO3S — CID 99878831

IUPAC2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C17H17Cl2NO3S/c18-12-3-4-14(13(19)10-12)23-11-17(21)20-6-5-16(24-9-7-20)15-2-1-8-22-15/h1-4,8,10,16H,5-7,9,11H2/t16-/m0/s1
InChIKeyRQPQIMQHRJVCRR-INIZCTEOSA-N
MW386.30 g/mol
LogP4.67
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 99878831) has the molecular formula C17H17Cl2NO3S and a molecular weight of 386.30 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
PubChem CID99878831
Molecular FormulaC17H17Cl2NO3S
Molecular Weight386.30 g/mol
Exact Mass385.03
IUPAC Name2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C17H17Cl2NO3S/c18-12-3-4-14(13(19)10-12)23-11-17(21)20-6-5-16(24-9-7-20)15-2-1-8-22-15/h1-4,8,10,16H,5-7,9,11H2/t16-/m0/s1
InChIKeyRQPQIMQHRJVCRR-INIZCTEOSA-N
XLogP4.67
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
2-(2,4-dichlorophenoxy)-1-[3-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 110603811
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90632173
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90632062
(E)-3-(4-chlorophenyl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 90632321
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone (CID 99878831) is 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCS[C@H](c2ccco2)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is RQPQIMQHRJVCRR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17Cl2NO3S/c18-12-3-4-14(13(19)10-12)23-11-17(21)20-6-5-16(24-9-7-20)15-2-1-8-22-15/h1-4,8,10,16H,5-7,9,11H2/t16-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 386.30 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 99878831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).