(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

C16H19NO3S2 — CID 136566644

IUPAC(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCc1cccc2cc(C(=O)N3CCCS(=O)(=O)CC3C)sc12
InChIInChI=1S/C16H19NO3S2/c1-11-5-3-6-13-9-14(21-15(11)13)16(18)17-7-4-8-22(19,20)10-12(17)2/h3,5-6,9,12H,4,7-8,10H2,1-2H3
InChIKeyTZTJVUNCMLETAT-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.86
Rot. Bonds1

About (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 136566644) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID136566644
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCc1cccc2cc(C(=O)N3CCCS(=O)(=O)CC3C)sc12
InChIInChI=1S/C16H19NO3S2/c1-11-5-3-6-13-9-14(21-15(11)13)16(18)17-7-4-8-22(19,20)10-12(17)2/h3,5-6,9,12H,4,7-8,10H2,1-2H3
InChIKeyTZTJVUNCMLETAT-UHFFFAOYSA-N
XLogP2.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882239
1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone
CID 154788876
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107036783
1-benzothiophen-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877088
[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885713
(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71994586
[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 96559090
(3-anilinophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 166211961
(3-amino-2-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882287
(2-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883333
(2-amino-3-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882245
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902

Frequently Asked Questions

What is the IUPAC name of (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 136566644) is (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is Cc1cccc2cc(C(=O)N3CCCS(=O)(=O)CC3C)sc12.
What is the InChIKey of (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is TZTJVUNCMLETAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-11-5-3-6-13-9-14(21-15(11)13)16(18)17-7-4-8-22(19,20)10-12(17)2/h3,5-6,9,12H,4,7-8,10H2,1-2H3.
What are the key properties of (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 337.47 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 136566644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).