(1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

C14H19NO6S3 — CID 121191656

IUPAC(1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESO=C(OC1CCS(=O)(=O)C1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H19NO6S3/c16-14(21-11-4-8-23(17,18)10-11)15-5-3-13(12-2-1-7-22-12)24(19,20)9-6-15/h1-2,7,11,13H,3-6,8-10H2
InChIKeySHXXMSPQFFGBDY-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.23
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

(1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 121191656) has the molecular formula C14H19NO6S3 and a molecular weight of 393.51 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID121191656
Molecular FormulaC14H19NO6S3
Molecular Weight393.51 g/mol
Exact Mass393.04
IUPAC Name(1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESO=C(OC1CCS(=O)(=O)C1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H19NO6S3/c16-14(21-11-4-8-23(17,18)10-11)15-5-3-13(12-2-1-7-22-12)24(19,20)9-6-15/h1-2,7,11,13H,3-6,8-10H2
InChIKeySHXXMSPQFFGBDY-UHFFFAOYSA-N
XLogP1.23
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 121191656) is (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is O=C(OC1CCS(=O)(=O)C1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is SHXXMSPQFFGBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S3/c16-14(21-11-4-8-23(17,18)10-11)15-5-3-13(12-2-1-7-22-12)24(19,20)9-6-15/h1-2,7,11,13H,3-6,8-10H2.
What are the key properties of (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
(1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 121191656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).