1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one

C17H27NO3S2 — CID 121191356

IUPAC1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H27NO3S2/c1-3-6-14(7-4-2)17(19)18-10-9-16(15-8-5-12-22-15)23(20,21)13-11-18/h5,8,12,14,16H,3-4,6-7,9-11,13H2,1-2H3
InChIKeyFJQLMHGFBQSVIM-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.65
Rot. Bonds6

About 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one (PubChem CID 121191356) has the molecular formula C17H27NO3S2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one
PubChem CID121191356
Molecular FormulaC17H27NO3S2
Molecular Weight357.54 g/mol
Exact Mass357.14
IUPAC Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H27NO3S2/c1-3-6-14(7-4-2)17(19)18-10-9-16(15-8-5-12-22-15)23(20,21)13-11-18/h5,8,12,14,16H,3-4,6-7,9-11,13H2,1-2H3
InChIKeyFJQLMHGFBQSVIM-UHFFFAOYSA-N
XLogP3.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one with MolForge

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Related Compounds

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one
CID 121191448
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
CID 121191476
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one?
The IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one (CID 121191356) is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one?
The canonical SMILES for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one?
The InChIKey is FJQLMHGFBQSVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S2/c1-3-6-14(7-4-2)17(19)18-10-9-16(15-8-5-12-22-15)23(20,21)13-11-18/h5,8,12,14,16H,3-4,6-7,9-11,13H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one?
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one has a molecular weight of 357.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one is sourced from PubChem (CID 121191356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).