3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane

C24H28ClN7OS2 — CID 158292873

About 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane

3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane (PubChem CID 158292873) has the molecular formula C24H28ClN7OS2 and a molecular weight of 530.12 g/mol. Its IUPAC name is 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane
• PubChem CID: 158292873
• Molecular Formula: C24H28ClN7OS2
• Molecular Weight: 530.12 g/mol
• Exact Mass: 529.15
• IUPAC Name: 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane
• SMILES: CN(C)[C@@H](NC(=O)N1CC2=C(CN=C2Nc2nc(Cl)nc3ccsc23)C1(C)C)c1ccccc1.S
• InChI: InChI=1S/C24H26ClN7OS.H2S/c1-24(2)16-12-26-19(28-20-18-17(10-11-34-18)27-22(25)29-20)15(16)13-32(24)23(33)30-21(31(3)4)14-8-6-5-7-9-14;/h5-11,21H,12-13H2,1-4H3,(H,30,33)(H,26,27,28,29);1H2/t21-;/m1./s1
• InChIKey: GLOLDYKGDPIRJP-ZMBIFBSDSA-N
• XLogP: 4.64
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.12
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane?

The IUPAC name of 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane (CID 158292873) is 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane.

What is the SMILES notation for 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane?

The canonical SMILES for 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane is CN(C)[C@@H](NC(=O)N1CC2=C(CN=C2Nc2nc(Cl)nc3ccsc23)C1(C)C)c1ccccc1.S.

What is the InChIKey of 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane?

The InChIKey is GLOLDYKGDPIRJP-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H26ClN7OS.H2S/c1-24(2)16-12-26-19(28-20-18-17(10-11-34-18)27-22(25)29-20)15(16)13-32(24)23(33)30-21(31(3)4)14-8-6-5-7-9-14;/h5-11,21H,12-13H2,1-4H3,(H,30,33)(H,26,27,28,29);1H2/t21-;/m1./s1.

What are the key properties of 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane?

3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane has a molecular weight of 530.12 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane is sourced from PubChem (CID 158292873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).