6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one

C18H20N2O3S2 — CID 118738643

IUPAC6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)CC(O)C2)cc1
InChIInChI=1S/C18H20N2O3S2/c1-24-15-6-4-13(5-7-15)18(23)20-10-14(21)9-19(17(22)12-20)11-16-3-2-8-25-16/h2-8,14,21H,9-12H2,1H3
InChIKeyDZXUIVGUSJTFGQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.32
Rot. Bonds4

About 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one

6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 118738643) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID118738643
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
SMILESCSc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)CC(O)C2)cc1
InChIInChI=1S/C18H20N2O3S2/c1-24-15-6-4-13(5-7-15)18(23)20-10-14(21)9-19(17(22)12-20)11-16-3-2-8-25-16/h2-8,14,21H,9-12H2,1H3
InChIKeyDZXUIVGUSJTFGQ-UHFFFAOYSA-N
XLogP2.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one (CID 118738643) is 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one is CSc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)CC(O)C2)cc1.
What is the InChIKey of 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is DZXUIVGUSJTFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-24-15-6-4-13(5-7-15)18(23)20-10-14(21)9-19(17(22)12-20)11-16-3-2-8-25-16/h2-8,14,21H,9-12H2,1H3.
What are the key properties of 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 376.50 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(4-methylsulfanylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).