1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C15H17N3O3S3 — CID 135634240

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(c1ccsc1)SCC(=O)N2
InChIInChI=1S/C15H17N3O3S3/c1-9-13-14(10-2-4-22-6-10)23-7-12(19)16-15(13)18(17-9)11-3-5-24(20,21)8-11/h2,4,6,11,14H,3,5,7-8H2,1H3,(H,16,19)
InChIKeyOIKFDMCREYDRAY-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.39
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634240) has the molecular formula C15H17N3O3S3 and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634240
Molecular FormulaC15H17N3O3S3
Molecular Weight383.52 g/mol
Exact Mass383.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(c1ccsc1)SCC(=O)N2
InChIInChI=1S/C15H17N3O3S3/c1-9-13-14(10-2-4-22-6-10)23-7-12(19)16-15(13)18(17-9)11-3-5-24(20,21)8-11/h2,4,6,11,14H,3,5,7-8H2,1H3,(H,16,19)
InChIKeyOIKFDMCREYDRAY-UHFFFAOYSA-N
XLogP2.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634240) is 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCS(=O)(=O)C2)c2c1C(c1ccsc1)SCC(=O)N2.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is OIKFDMCREYDRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S3/c1-9-13-14(10-2-4-22-6-10)23-7-12(19)16-15(13)18(17-9)11-3-5-24(20,21)8-11/h2,4,6,11,14H,3,5,7-8H2,1H3,(H,16,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 383.52 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).