(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H19ClN2O2S — CID 9171902

IUPAC(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(Cc1ccc(Cl)s1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C15H19ClN2O2S/c1-17(8-10-6-7-13(16)21-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h6-7,11-12H,2-5,8-9H2,1H3/t11-,12+
InChIKeyMDTUTPXLHJRIAP-TXEJJXNPSA-N
MW326.85 g/mol
LogP2.97
Rot. Bonds4

About (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 9171902) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID9171902
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(Cc1ccc(Cl)s1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C15H19ClN2O2S/c1-17(8-10-6-7-13(16)21-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h6-7,11-12H,2-5,8-9H2,1H3/t11-,12+
InChIKeyMDTUTPXLHJRIAP-TXEJJXNPSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione 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

(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11906580
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)ethanamine
CID 78823684
(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9171792
(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11918745
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexan-1-amine
CID 62616719
2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione
CID 8787066
(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11938516
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-cyclopentylacetamide
CID 8849744
1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-propan-2-ylindole-2,3-dione
CID 9171860
N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 55360497
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methylcyclohexan-1-amine
CID 62611523
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 8892909

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 9171902) is (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN(Cc1ccc(Cl)s1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is MDTUTPXLHJRIAP-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-17(8-10-6-7-13(16)21-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h6-7,11-12H,2-5,8-9H2,1H3/t11-,12+.
What are the key properties of (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 326.85 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 9171902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).