1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone

C20H19NOS2 — CID 99884152

IUPAC1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C20H19NOS2/c22-20(19-14-16-8-4-5-9-18(16)24-19)21-11-10-17(23-13-12-21)15-6-2-1-3-7-15/h1-9,14,17H,10-13H2/t17-/m1/s1
InChIKeyCFQPAWLMEALLBC-QGZVFWFLSA-N
MW353.51 g/mol
LogP5.22
Rot. Bonds2

About 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone

1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99884152) has the molecular formula C20H19NOS2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
PubChem CID99884152
Molecular FormulaC20H19NOS2
Molecular Weight353.51 g/mol
Exact Mass353.09
IUPAC Name1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C20H19NOS2/c22-20(19-14-16-8-4-5-9-18(16)24-19)21-11-10-17(23-13-12-21)15-6-2-1-3-7-15/h1-9,14,17H,10-13H2/t17-/m1/s1
InChIKeyCFQPAWLMEALLBC-QGZVFWFLSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884159
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 11995149
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone
CID 119105549
(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121163479
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone (CID 99884152) is 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone is O=C(c1cc2ccccc2s1)N1CCS[C@@H](c2ccccc2)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is CFQPAWLMEALLBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19NOS2/c22-20(19-14-16-8-4-5-9-18(16)24-19)21-11-10-17(23-13-12-21)15-6-2-1-3-7-15/h1-9,14,17H,10-13H2/t17-/m1/s1.
What are the key properties of 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 353.51 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99884152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).