(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

C17H20N2O2S — CID 110147137

IUPAC(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc4ccccc4s3)C[C@@H]21
InChIInChI=1S/C17H20N2O2S/c1-18-14-10-19(7-6-15(14)21-11-17(18)20)9-13-8-12-4-2-3-5-16(12)22-13/h2-5,8,14-15H,6-7,9-11H2,1H3/t14-,15-/m0/s1
InChIKeyLBJFLMSYKHTPBP-GJZGRUSLSA-N
MW316.43 g/mol
LogP2.33
Rot. Bonds2

About (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110147137) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110147137
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc4ccccc4s3)C[C@@H]21
InChIInChI=1S/C17H20N2O2S/c1-18-14-10-19(7-6-15(14)21-11-17(18)20)9-13-8-12-4-2-3-5-16(12)22-13/h2-5,8,14-15H,6-7,9-11H2,1H3/t14-,15-/m0/s1
InChIKeyLBJFLMSYKHTPBP-GJZGRUSLSA-N
XLogP2.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-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

(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56890722
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970979
1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone
CID 126467047
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
CID 97159017
2-[(3R)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]acetamide
CID 97160286
[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 26340342
1-(1-benzothiophen-2-ylmethyl)-3-(1H-pyrazol-5-yl)piperidine
CID 126464915
(4aR)-6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-1-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
CID 163766791
[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 45219517
(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 125212354
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (CID 110147137) is (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CCN(Cc3cc4ccccc4s3)C[C@@H]21.
What is the InChIKey of (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is LBJFLMSYKHTPBP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-18-14-10-19(7-6-15(14)21-11-17(18)20)9-13-8-12-4-2-3-5-16(12)22-13/h2-5,8,14-15H,6-7,9-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 316.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110147137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).