(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C12H12N2O3S — CID 155499009

IUPAC(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)s1
InChIInChI=1S/C12H12N2O3S/c1-6(15)9-2-3-10(18-9)12(17)14-5-7-4-8(14)11(16)13-7/h2-3,7-8H,4-5H2,1H3,(H,13,16)/t7-,8-/m0/s1
InChIKeyFPSYGRWDRMKPFE-YUMQZZPRSA-N
MW264.31 g/mol
LogP0.66
Rot. Bonds2

About (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 155499009) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID155499009
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)s1
InChIInChI=1S/C12H12N2O3S/c1-6(15)9-2-3-10(18-9)12(17)14-5-7-4-8(14)11(16)13-7/h2-3,7-8H,4-5H2,1H3,(H,13,16)/t7-,8-/m0/s1
InChIKeyFPSYGRWDRMKPFE-YUMQZZPRSA-N
XLogP0.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 155937893
3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136548261
(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 146042710
(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 146044886
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
1-[5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)thiophen-2-yl]ethanone;hydrochloride
CID 120997297
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
5-(2,3-dimethylpiperidine-1-carbonyl)thiophene-2-carboxylic acid
CID 62122760
1-[5-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]thiophen-2-yl]ethanone;hydrochloride
CID 120880591
5-acetyl-N-cyclopropylthiophene-2-carboxamide
CID 9080124
1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone
CID 72930522
5-[(2R)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 129470637

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 155499009) is (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is CC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)s1.
What is the InChIKey of (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is FPSYGRWDRMKPFE-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-6(15)9-2-3-10(18-9)12(17)14-5-7-4-8(14)11(16)13-7/h2-3,7-8H,4-5H2,1H3,(H,13,16)/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 264.31 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 155499009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).