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

C19H23NO3S2 — CID 121191448

IUPAC1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C19H23NO3S2/c1-2-16(15-7-4-3-5-8-15)19(21)20-11-10-18(17-9-6-13-24-17)25(22,23)14-12-20/h3-9,13,16,18H,2,10-12,14H2,1H3
InChIKeyKBZSJXLCFHQCSF-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.63
Rot. Bonds4

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

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one (PubChem CID 121191448) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one
PubChem CID121191448
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C19H23NO3S2/c1-2-16(15-7-4-3-5-8-15)19(21)20-11-10-18(17-9-6-13-24-17)25(22,23)14-12-20/h3-9,13,16,18H,2,10-12,14H2,1H3
InChIKeyKBZSJXLCFHQCSF-UHFFFAOYSA-N
XLogP3.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-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-propylpentan-1-one
CID 121191356
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
CID 121191476
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370
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)-naphthalen-1-ylmethanone
CID 121191418
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one (CID 121191448) is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one?
The InChIKey is KBZSJXLCFHQCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-2-16(15-7-4-3-5-8-15)19(21)20-11-10-18(17-9-6-13-24-17)25(22,23)14-12-20/h3-9,13,16,18H,2,10-12,14H2,1H3.
What are the key properties of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one?
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one has a molecular weight of 377.53 g/mol, XLogP of 3.63, 4 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-phenylbutan-1-one is sourced from PubChem (CID 121191448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).