(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C18H21NO5S2 — CID 121191385

IUPAC(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)cc1OC
InChIInChI=1S/C18H21NO5S2/c1-23-14-6-5-13(12-15(14)24-2)18(20)19-8-7-17(16-4-3-10-25-16)26(21,22)11-9-19/h3-6,10,12,17H,7-9,11H2,1-2H3
InChIKeyWDZJWONTOPBROY-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.77
Rot. Bonds4

About (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 121191385) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID121191385
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)cc1OC
InChIInChI=1S/C18H21NO5S2/c1-23-14-6-5-13(12-15(14)24-2)18(20)19-8-7-17(16-4-3-10-25-16)26(21,22)11-9-19/h3-6,10,12,17H,7-9,11H2,1-2H3
InChIKeyWDZJWONTOPBROY-UHFFFAOYSA-N
XLogP2.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
CID 119104309
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-nitrophenyl)methanone
CID 121191408
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191611
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 121191456
(4-thiophen-2-ylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 90522152

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 121191385) is (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is COc1ccc(C(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is WDZJWONTOPBROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-23-14-6-5-13(12-15(14)24-2)18(20)19-8-7-17(16-4-3-10-25-16)26(21,22)11-9-19/h3-6,10,12,17H,7-9,11H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 395.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121191385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).