[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone

C20H22ClNO3S — CID 90629736

IUPAC[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCSC(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H22ClNO3S/c1-24-15-11-14(12-16(13-15)25-2)20(23)22-8-7-19(26-10-9-22)17-5-3-4-6-18(17)21/h3-6,11-13,19H,7-10H2,1-2H3
InChIKeyNOUIJPAXQOWBPM-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.68
Rot. Bonds4

About [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 90629736) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID90629736
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCSC(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H22ClNO3S/c1-24-15-11-14(12-16(13-15)25-2)20(23)22-8-7-19(26-10-9-22)17-5-3-4-6-18(17)21/h3-6,11-13,19H,7-10H2,1-2H3
InChIKeyNOUIJPAXQOWBPM-UHFFFAOYSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90629806
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone (CID 90629736) is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCSC(c3ccccc3Cl)CC2)c1.
What is the InChIKey of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is NOUIJPAXQOWBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-24-15-11-14(12-16(13-15)25-2)20(23)22-8-7-19(26-10-9-22)17-5-3-4-6-18(17)21/h3-6,11-13,19H,7-10H2,1-2H3.
What are the key properties of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone?
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 391.92 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 90629736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).