8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione

C22H22N4O4S — CID 69330581

IUPAC8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione
SMILESO=C1CCCC(=O)Nc2c(cccc2Sc2cccc3c2NC(=O)CCCC(=O)N3)N1
InChIInChI=1S/C22H22N4O4S/c27-17-9-3-11-19(29)25-21-13(23-17)5-1-7-15(21)31-16-8-2-6-14-22(16)26-20(30)12-4-10-18(28)24-14/h1-2,5-8H,3-4,9-12H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyLSNWEVXBHMAAQH-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.96
Rot. Bonds2

About 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione

8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione (PubChem CID 69330581) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione
PubChem CID69330581
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione
SMILESO=C1CCCC(=O)Nc2c(cccc2Sc2cccc3c2NC(=O)CCCC(=O)N3)N1
InChIInChI=1S/C22H22N4O4S/c27-17-9-3-11-19(29)25-21-13(23-17)5-1-7-15(21)31-16-8-2-6-14-22(16)26-20(30)12-4-10-18(28)24-14/h1-2,5-8H,3-4,9-12H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyLSNWEVXBHMAAQH-UHFFFAOYSA-N
XLogP3.96
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione?
The IUPAC name of 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione (CID 69330581) is 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione.
What is the SMILES notation for 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione?
The canonical SMILES for 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione is O=C1CCCC(=O)Nc2c(cccc2Sc2cccc3c2NC(=O)CCCC(=O)N3)N1.
What is the InChIKey of 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione?
The InChIKey is LSNWEVXBHMAAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-17-9-3-11-19(29)25-21-13(23-17)5-1-7-15(21)31-16-8-2-6-14-22(16)26-20(30)12-4-10-18(28)24-14/h1-2,5-8H,3-4,9-12H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30).
What are the key properties of 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione?
8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione has a molecular weight of 438.51 g/mol, XLogP of 3.96, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione is sourced from PubChem (CID 69330581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).