[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone

C16H18N2OS — CID 133267483

IUPAC[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESCC1=CC[C@H]2CN(C(=O)c3cc4sccc4[nH]3)C[C@H]2C1
InChIInChI=1S/C16H18N2OS/c1-10-2-3-11-8-18(9-12(11)6-10)16(19)14-7-15-13(17-14)4-5-20-15/h2,4-5,7,11-12,17H,3,6,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyXCVKHNQTYLAMIB-NWDGAFQWSA-N
MW286.40 g/mol
LogP3.66
Rot. Bonds1

About [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone

[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone (PubChem CID 133267483) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
PubChem CID133267483
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESCC1=CC[C@H]2CN(C(=O)c3cc4sccc4[nH]3)C[C@H]2C1
InChIInChI=1S/C16H18N2OS/c1-10-2-3-11-8-18(9-12(11)6-10)16(19)14-7-15-13(17-14)4-5-20-15/h2,4-5,7,11-12,17H,3,6,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyXCVKHNQTYLAMIB-NWDGAFQWSA-N
XLogP3.66
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone with MolForge

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Related Compounds

(1-oxo-1,4-thiazinan-4-yl)-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 86807716
[4-(2,5-difluorophenyl)piperazin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 166221952
(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 50968436
(2S)-11-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804845
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224
[3-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 85481767
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95195140
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 133111868
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 91791890
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
CID 133138568
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone (CID 133267483) is [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone is CC1=CC[C@H]2CN(C(=O)c3cc4sccc4[nH]3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is XCVKHNQTYLAMIB-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10-2-3-11-8-18(9-12(11)6-10)16(19)14-7-15-13(17-14)4-5-20-15/h2,4-5,7,11-12,17H,3,6,8-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 133267483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).