2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one

C15H25NOS — CID 159377774

IUPAC2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one
SMILESC=C1CC2C(CSC2CCCCC(=O)C(C)C)N1
InChIInChI=1S/C15H25NOS/c1-10(2)14(17)6-4-5-7-15-12-8-11(3)16-13(12)9-18-15/h10,12-13,15-16H,3-9H2,1-2H3
InChIKeyLKNMVJKEIDRUOW-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.38
Rot. Bonds6

About 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one

2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one (PubChem CID 159377774) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one
PubChem CID159377774
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one
SMILESC=C1CC2C(CSC2CCCCC(=O)C(C)C)N1
InChIInChI=1S/C15H25NOS/c1-10(2)14(17)6-4-5-7-15-12-8-11(3)16-13(12)9-18-15/h10,12-13,15-16H,3-9H2,1-2H3
InChIKeyLKNMVJKEIDRUOW-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[tert-butyl(methyl)amino]butyl]pentanediamide
CID 58441590
6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one
CID 135274772
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
2,8-dimethylnon-8-en-3-one
CID 114477246
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one
CID 123811957
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)pentanamide
CID 119607603
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
CID 22826394

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one?
The IUPAC name of 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one (CID 159377774) is 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one.
What is the SMILES notation for 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one?
The canonical SMILES for 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one is C=C1CC2C(CSC2CCCCC(=O)C(C)C)N1.
What is the InChIKey of 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one?
The InChIKey is LKNMVJKEIDRUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-10(2)14(17)6-4-5-7-15-12-8-11(3)16-13(12)9-18-15/h10,12-13,15-16H,3-9H2,1-2H3.
What are the key properties of 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one?
2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one has a molecular weight of 267.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)heptan-3-one is sourced from PubChem (CID 159377774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).