(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

C16H15Cl2NO2S — CID 72720400

IUPAC(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H15Cl2NO2S/c17-11-3-4-13(18)12(10-11)16(20)19-6-5-15(22-9-7-19)14-2-1-8-21-14/h1-4,8,10,15H,5-7,9H2
InChIKeyRFSZRWOJHNEQCO-UHFFFAOYSA-N
MW356.27 g/mol
LogP4.91
Rot. Bonds2

About (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (PubChem CID 72720400) has the molecular formula C16H15Cl2NO2S and a molecular weight of 356.27 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
PubChem CID72720400
Molecular FormulaC16H15Cl2NO2S
Molecular Weight356.27 g/mol
Exact Mass355.02
IUPAC Name(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H15Cl2NO2S/c17-11-3-4-13(18)12(10-11)16(20)19-6-5-15(22-9-7-19)14-2-1-8-21-14/h1-4,8,10,15H,5-7,9H2
InChIKeyRFSZRWOJHNEQCO-UHFFFAOYSA-N
XLogP4.91
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878831
(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878875
(E)-3-(4-chlorophenyl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 90632321
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
CID 90632289
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
[1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878852
[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 124671090
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90632059
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (CID 72720400) is (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is O=C(c1cc(Cl)ccc1Cl)N1CCSC(c2ccco2)CC1.
What is the InChIKey of (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is RFSZRWOJHNEQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2S/c17-11-3-4-13(18)12(10-11)16(20)19-6-5-15(22-9-7-19)14-2-1-8-21-14/h1-4,8,10,15H,5-7,9H2.
What are the key properties of (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 356.27 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 72720400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).