(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone

C13H15N3O3S2 — CID 119104309

IUPAC(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H15N3O3S2/c17-13(10-8-14-15-9-10)16-4-3-12(11-2-1-6-20-11)21(18,19)7-5-16/h1-2,6,8-9,12H,3-5,7H2,(H,14,15)
InChIKeyQLFKBVHBYVOGDM-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.47
Rot. Bonds2

About (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone

(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone (PubChem CID 119104309) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
PubChem CID119104309
Molecular FormulaC13H15N3O3S2
Molecular Weight325.41 g/mol
Exact Mass325.06
IUPAC Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H15N3O3S2/c17-13(10-8-14-15-9-10)16-4-3-12(11-2-1-6-20-11)21(18,19)7-5-16/h1-2,6,8-9,12H,3-5,7H2,(H,14,15)
InChIKeyQLFKBVHBYVOGDM-UHFFFAOYSA-N
XLogP1.47
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191611
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-[3-(4-fluorophenoxy)phenyl]methanone
CID 119104305
1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191329
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121021492
6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one
CID 119104278
[(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)-(3-nitrophenyl)methanone
CID 121191408

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone?
The IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone (CID 119104309) is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone?
The InChIKey is QLFKBVHBYVOGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c17-13(10-8-14-15-9-10)16-4-3-12(11-2-1-6-20-11)21(18,19)7-5-16/h1-2,6,8-9,12H,3-5,7H2,(H,14,15).
What are the key properties of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone?
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone has a molecular weight of 325.41 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 119104309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).