4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one

C12H16N2O2S — CID 62898324

IUPAC4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESCc1cc(C(=O)N2CCCNC(=O)C2)sc1C
InChIInChI=1S/C12H16N2O2S/c1-8-6-10(17-9(8)2)12(16)14-5-3-4-13-11(15)7-14/h6H,3-5,7H2,1-2H3,(H,13,15)
InChIKeyDTPYQNFQQJGWPY-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.33
Rot. Bonds1

About 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one

4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 62898324) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one
PubChem CID62898324
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESCc1cc(C(=O)N2CCCNC(=O)C2)sc1C
InChIInChI=1S/C12H16N2O2S/c1-8-6-10(17-9(8)2)12(16)14-5-3-4-13-11(15)7-14/h6H,3-5,7H2,1-2H3,(H,13,15)
InChIKeyDTPYQNFQQJGWPY-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896462
4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-2-one
CID 65361106
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896852
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-one
CID 60656667
(4,5-dimethylthiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706841
4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 62897938
4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
CID 113460792
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-2-one
CID 113230147
4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 62897768

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one (CID 62898324) is 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one is Cc1cc(C(=O)N2CCCNC(=O)C2)sc1C.
What is the InChIKey of 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one?
The InChIKey is DTPYQNFQQJGWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-6-10(17-9(8)2)12(16)14-5-3-4-13-11(15)7-14/h6H,3-5,7H2,1-2H3,(H,13,15).
What are the key properties of 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one?
4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62898324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).