4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one

C13H20N2OS — CID 20589904

IUPAC4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one
SMILESCNC1C(=O)N(c2ccsc2)CCCC1(C)C
InChIInChI=1S/C13H20N2OS/c1-13(2)6-4-7-15(10-5-8-17-9-10)12(16)11(13)14-3/h5,8-9,11,14H,4,6-7H2,1-3H3
InChIKeyUNFUPVJKLNKRPE-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.49
Rot. Bonds2

About 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one

4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one (PubChem CID 20589904) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one
PubChem CID20589904
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one
SMILESCNC1C(=O)N(c2ccsc2)CCCC1(C)C
InChIInChI=1S/C13H20N2OS/c1-13(2)6-4-7-15(10-5-8-17-9-10)12(16)11(13)14-3/h5,8-9,11,14H,4,6-7H2,1-3H3
InChIKeyUNFUPVJKLNKRPE-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?
The IUPAC name of 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one (CID 20589904) is 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one is CNC1C(=O)N(c2ccsc2)CCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?
The InChIKey is UNFUPVJKLNKRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2)6-4-7-15(10-5-8-17-9-10)12(16)11(13)14-3/h5,8-9,11,14H,4,6-7H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one?
4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one has a molecular weight of 252.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one is sourced from PubChem (CID 20589904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).