3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one

C14H20ClNO3S2 — CID 121191370

IUPAC3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H20ClNO3S2/c1-14(2,10-15)13(17)16-6-5-12(11-4-3-8-20-11)21(18,19)9-7-16/h3-4,8,12H,5-7,9-10H2,1-2H3
InChIKeyXNIQMALVACNPRC-UHFFFAOYSA-N
MW349.91 g/mol
LogP2.70
Rot. Bonds3

About 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one

3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 121191370) has the molecular formula C14H20ClNO3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
PubChem CID121191370
Molecular FormulaC14H20ClNO3S2
Molecular Weight349.91 g/mol
Exact Mass349.06
IUPAC Name3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H20ClNO3S2/c1-14(2,10-15)13(17)16-6-5-12(11-4-3-8-20-11)21(18,19)9-7-16/h3-4,8,12H,5-7,9-10H2,1-2H3
InChIKeyXNIQMALVACNPRC-UHFFFAOYSA-N
XLogP2.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
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-propylpentan-1-one
CID 121191356
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
[(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
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)-naphthalen-1-ylmethanone
CID 121191418
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one (CID 121191370) is 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is XNIQMALVACNPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S2/c1-14(2,10-15)13(17)16-6-5-12(11-4-3-8-20-11)21(18,19)9-7-16/h3-4,8,12H,5-7,9-10H2,1-2H3.
What are the key properties of 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one?
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 349.91 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 121191370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).