4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C15H22N2OS — CID 21366203

IUPAC4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(c2ccsc2)C2CCCC2CC1C
InChIInChI=1S/C15H22N2OS/c1-10-8-11-4-3-5-13(11)17(12-6-7-19-9-12)15(18)14(10)16-2/h6-7,9-11,13-14,16H,3-5,8H2,1-2H3
InChIKeyDDIUFYLXQKJEEI-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.88
Rot. Bonds2

About 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 21366203) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID21366203
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(c2ccsc2)C2CCCC2CC1C
InChIInChI=1S/C15H22N2OS/c1-10-8-11-4-3-5-13(11)17(12-6-7-19-9-12)15(18)14(10)16-2/h6-7,9-11,13-14,16H,3-5,8H2,1-2H3
InChIKeyDDIUFYLXQKJEEI-UHFFFAOYSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 21366203) is 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1C(=O)N(c2ccsc2)C2CCCC2CC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is DDIUFYLXQKJEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-8-11-4-3-5-13(11)17(12-6-7-19-9-12)15(18)14(10)16-2/h6-7,9-11,13-14,16H,3-5,8H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 278.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-thiophen-3-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 21366203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).