N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide

C13H18N2O4S2 — CID 129356596

IUPACN-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H18N2O4S2/c1-10(16)14-9-13(17)15-5-4-12(11-3-2-7-20-11)21(18,19)8-6-15/h2-3,7,12H,4-6,8-9H2,1H3,(H,14,16)/t12-/m1/s1
InChIKeyFPJPBECUGGGXMF-GFCCVEGCSA-N
MW330.43 g/mol
LogP0.57
Rot. Bonds3

About N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide

N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide (PubChem CID 129356596) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
PubChem CID129356596
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC NameN-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H18N2O4S2/c1-10(16)14-9-13(17)15-5-4-12(11-3-2-7-20-11)21(18,19)8-6-15/h2-3,7,12H,4-6,8-9H2,1H3,(H,14,16)/t12-/m1/s1
InChIKeyFPJPBECUGGGXMF-GFCCVEGCSA-N
XLogP0.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide with MolForge

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Related Compounds

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
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-thiophen-3-ylethanone
CID 121191578
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
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one
CID 121191448
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide (CID 129356596) is N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
The InChIKey is FPJPBECUGGGXMF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-10(16)14-9-13(17)15-5-4-12(11-3-2-7-20-11)21(18,19)8-6-15/h2-3,7,12H,4-6,8-9H2,1H3,(H,14,16)/t12-/m1/s1.
What are the key properties of N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide?
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide has a molecular weight of 330.43 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 129356596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).