(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

C18H21NO2S2 — CID 99878875

IUPAC(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C18H21NO2S2/c1-2-22-16-8-4-3-6-14(16)18(20)19-10-9-17(23-13-11-19)15-7-5-12-21-15/h3-8,12,17H,2,9-11,13H2,1H3/t17-/m1/s1
InChIKeySRKQTLKQHXCJDY-QGZVFWFLSA-N
MW347.51 g/mol
LogP4.71
Rot. Bonds4

About (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (PubChem CID 99878875) has the molecular formula C18H21NO2S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
PubChem CID99878875
Molecular FormulaC18H21NO2S2
Molecular Weight347.51 g/mol
Exact Mass347.10
IUPAC Name(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C18H21NO2S2/c1-2-22-16-8-4-3-6-14(16)18(20)19-10-9-17(23-13-11-19)15-7-5-12-21-15/h3-8,12,17H,2,9-11,13H2,1H3/t17-/m1/s1
InChIKeySRKQTLKQHXCJDY-QGZVFWFLSA-N
XLogP4.71
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 124671090
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90632231
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786986
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (CID 99878875) is (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is CCSc1ccccc1C(=O)N1CCS[C@@H](c2ccco2)CC1.
What is the InChIKey of (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is SRKQTLKQHXCJDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO2S2/c1-2-22-16-8-4-3-6-14(16)18(20)19-10-9-17(23-13-11-19)15-7-5-12-21-15/h3-8,12,17H,2,9-11,13H2,1H3/t17-/m1/s1.
What are the key properties of (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 347.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99878875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).