1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

C20H18ClNO2S — CID 73169073

IUPAC1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C20H18ClNO2S/c21-16-7-3-2-6-15(16)19-9-10-22(11-12-25-19)20(23)18-13-14-5-1-4-8-17(14)24-18/h1-8,13,19H,9-12H2
InChIKeyMDGQCPRPEOQXQT-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.41
Rot. Bonds2

About 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone

1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 73169073) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID73169073
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC Name1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C20H18ClNO2S/c21-16-7-3-2-6-15(16)19-9-10-22(11-12-25-19)20(23)18-13-14-5-1-4-8-17(14)24-18/h1-8,13,19H,9-12H2
InChIKeyMDGQCPRPEOQXQT-UHFFFAOYSA-N
XLogP5.41
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one
CID 124670847
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
CID 90629831
[(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
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90629795
1-benzofuran-2-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 53235473
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629872
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone (CID 73169073) is 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(c1cc2ccccc2o1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is MDGQCPRPEOQXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S/c21-16-7-3-2-6-15(16)19-9-10-22(11-12-25-19)20(23)18-13-14-5-1-4-8-17(14)24-18/h1-8,13,19H,9-12H2.
What are the key properties of 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone?
1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 371.89 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 73169073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).