(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C16H20N4S — CID 97386536

IUPAC(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3Cc2ccsc2)nn1
InChIInChI=1S/C16H20N4S/c1-12-2-3-16(18-17-12)20-8-5-14-15(20)4-7-19(14)10-13-6-9-21-11-13/h2-3,6,9,11,14-15H,4-5,7-8,10H2,1H3/t14-,15+/m1/s1
InChIKeyBJBJTPSAQOAOQQ-CABCVRRESA-N
MW300.43 g/mol
LogP2.70
Rot. Bonds3

About (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97386536) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97386536
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3Cc2ccsc2)nn1
InChIInChI=1S/C16H20N4S/c1-12-2-3-16(18-17-12)20-8-5-14-15(20)4-7-19(14)10-13-6-9-21-11-13/h2-3,6,9,11,14-15H,4-5,7-8,10H2,1H3/t14-,15+/m1/s1
InChIKeyBJBJTPSAQOAOQQ-CABCVRRESA-N
XLogP2.70
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole 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 (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97386536) is (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1ccc(N2CC[C@@H]3[C@@H]2CCN3Cc2ccsc2)nn1.
What is the InChIKey of (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is BJBJTPSAQOAOQQ-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N4S/c1-12-2-3-16(18-17-12)20-8-5-14-15(20)4-7-19(14)10-13-6-9-21-11-13/h2-3,6,9,11,14-15H,4-5,7-8,10H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 300.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97386536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).