N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C22H22N6O4S — CID 75356670

IUPACN-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCSCCC1NC(=O)c2cc(NC(=O)CCn3nnc4ccccc4c3=O)ccc2NC1=O
InChIInChI=1S/C22H22N6O4S/c1-33-11-9-18-21(31)24-16-7-6-13(12-15(16)20(30)25-18)23-19(29)8-10-28-22(32)14-4-2-3-5-17(14)26-27-28/h2-7,12,18H,8-11H2,1H3,(H,23,29)(H,24,31)(H,25,30)
InChIKeyHEPRUSCCLFLERI-UHFFFAOYSA-N
MW466.52 g/mol
LogP1.62
Rot. Bonds7

About N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 75356670) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID75356670
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC NameN-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCSCCC1NC(=O)c2cc(NC(=O)CCn3nnc4ccccc4c3=O)ccc2NC1=O
InChIInChI=1S/C22H22N6O4S/c1-33-11-9-18-21(31)24-16-7-6-13(12-15(16)20(30)25-18)23-19(29)8-10-28-22(32)14-4-2-3-5-17(14)26-27-28/h2-7,12,18H,8-11H2,1H3,(H,23,29)(H,24,31)(H,25,30)
InChIKeyHEPRUSCCLFLERI-UHFFFAOYSA-N
XLogP1.62
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide with MolForge

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Related Compounds

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CID 75531874
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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 75356670) is N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CSCCC1NC(=O)c2cc(NC(=O)CCn3nnc4ccccc4c3=O)ccc2NC1=O.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is HEPRUSCCLFLERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-33-11-9-18-21(31)24-16-7-6-13(12-15(16)20(30)25-18)23-19(29)8-10-28-22(32)14-4-2-3-5-17(14)26-27-28/h2-7,12,18H,8-11H2,1H3,(H,23,29)(H,24,31)(H,25,30).
What are the key properties of N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 466.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 75356670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).