[2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone

C22H26ClN3O2S — CID 138384180

IUPAC[2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
SMILESO=C(c1cccc2c1NCCC2)N1CC2CN(Cc3ccc(Cl)s3)CC2(CO)C1
InChIInChI=1S/C22H26ClN3O2S/c23-19-7-6-17(29-19)11-25-9-16-10-26(13-22(16,12-25)14-27)21(28)18-5-1-3-15-4-2-8-24-20(15)18/h1,3,5-7,16,24,27H,2,4,8-14H2
InChIKeyNTMIDTUKUZPJGR-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.33
Rot. Bonds4

About [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone

[2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone (PubChem CID 138384180) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
PubChem CID138384180
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
SMILESO=C(c1cccc2c1NCCC2)N1CC2CN(Cc3ccc(Cl)s3)CC2(CO)C1
InChIInChI=1S/C22H26ClN3O2S/c23-19-7-6-17(29-19)11-25-9-16-10-26(13-22(16,12-25)14-27)21(28)18-5-1-3-15-4-2-8-24-20(15)18/h1,3,5-7,16,24,27H,2,4,8-14H2
InChIKeyNTMIDTUKUZPJGR-UHFFFAOYSA-N
XLogP3.33
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone (CID 138384180) is [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone is O=C(c1cccc2c1NCCC2)N1CC2CN(Cc3ccc(Cl)s3)CC2(CO)C1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
The InChIKey is NTMIDTUKUZPJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c23-19-7-6-17(29-19)11-25-9-16-10-26(13-22(16,12-25)14-27)21(28)18-5-1-3-15-4-2-8-24-20(15)18/h1,3,5-7,16,24,27H,2,4,8-14H2.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
[2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone has a molecular weight of 431.99 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone is sourced from PubChem (CID 138384180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).