1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one

C11H16N2O3S2 — CID 60709201

IUPAC1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)CC2)c(C)s1
InChIInChI=1S/C11H16N2O3S2/c1-8-7-10(9(2)17-8)18(15,16)13-5-3-11(14)12-4-6-13/h7H,3-6H2,1-2H3,(H,12,14)
InChIKeyBHHDAQBCSDHNMD-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.88
Rot. Bonds2

About 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one

1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one (PubChem CID 60709201) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
PubChem CID60709201
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)CC2)c(C)s1
InChIInChI=1S/C11H16N2O3S2/c1-8-7-10(9(2)17-8)18(15,16)13-5-3-11(14)12-4-6-13/h7H,3-6H2,1-2H3,(H,12,14)
InChIKeyBHHDAQBCSDHNMD-UHFFFAOYSA-N
XLogP0.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one (CID 60709201) is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one is Cc1cc(S(=O)(=O)N2CCNC(=O)CC2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is BHHDAQBCSDHNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-8-7-10(9(2)17-8)18(15,16)13-5-3-11(14)12-4-6-13/h7H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one?
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 288.39 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 60709201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).