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

C15H17NO3S3 — CID 121191578

IUPAC1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C15H17NO3S3/c17-15(10-12-4-8-20-11-12)16-5-3-14(13-2-1-7-21-13)22(18,19)9-6-16/h1-2,4,7-8,11,14H,3,5-6,9-10H2
InChIKeySJUGYKGUVOSFNR-UHFFFAOYSA-N
MW355.51 g/mol
LogP2.74
Rot. Bonds3

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

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone (PubChem CID 121191578) has the molecular formula C15H17NO3S3 and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
PubChem CID121191578
Molecular FormulaC15H17NO3S3
Molecular Weight355.51 g/mol
Exact Mass355.04
IUPAC Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C15H17NO3S3/c17-15(10-12-4-8-20-11-12)16-5-3-14(13-2-1-7-21-13)22(18,19)9-6-16/h1-2,4,7-8,11,14H,3,5-6,9-10H2
InChIKeySJUGYKGUVOSFNR-UHFFFAOYSA-N
XLogP2.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-methoxyethanone
CID 121191363
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
2-(2-chloro-6-fluorophenyl)-1-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]ethanone
CID 129357526
1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 121191645
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 119104306
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-propylpentan-1-one
CID 121191356

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone?
The IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone (CID 121191578) is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone?
The canonical SMILES for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)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-thiophen-3-ylethanone?
The InChIKey is SJUGYKGUVOSFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S3/c17-15(10-12-4-8-20-11-12)16-5-3-14(13-2-1-7-21-13)22(18,19)9-6-16/h1-2,4,7-8,11,14H,3,5-6,9-10H2.
What are the key properties of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone?
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone has a molecular weight of 355.51 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-thiophen-3-ylethanone is sourced from PubChem (CID 121191578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).