2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one

C21H18ClNO3S — CID 124670847

IUPAC2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C21H18ClNO3S/c22-16-7-3-1-5-14(16)20-9-10-23(11-12-27-20)21(25)19-13-17(24)15-6-2-4-8-18(15)26-19/h1-8,13,20H,9-12H2/t20-/m1/s1
InChIKeyMRHWVFBDZLHFIN-HXUWFJFHSA-N
MW399.90 g/mol
LogP4.77
Rot. Bonds2

About 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one

2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one (PubChem CID 124670847) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one
PubChem CID124670847
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C21H18ClNO3S/c22-16-7-3-1-5-14(16)20-9-10-23(11-12-27-20)21(25)19-13-17(24)15-6-2-4-8-18(15)26-19/h1-8,13,20H,9-12H2/t20-/m1/s1
InChIKeyMRHWVFBDZLHFIN-HXUWFJFHSA-N
XLogP4.77
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
[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
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one
CID 27563251
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one?
The IUPAC name of 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one (CID 124670847) is 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCS[C@@H](c2ccccc2Cl)CC1.
What is the InChIKey of 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one?
The InChIKey is MRHWVFBDZLHFIN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c22-16-7-3-1-5-14(16)20-9-10-23(11-12-27-20)21(25)19-13-17(24)15-6-2-4-8-18(15)26-19/h1-8,13,20H,9-12H2/t20-/m1/s1.
What are the key properties of 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one?
2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one has a molecular weight of 399.90 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one is sourced from PubChem (CID 124670847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).