bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine

C45H42ClN15O4S13 — CID 161124265

About bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine (PubChem CID 161124265) has the molecular formula C45H42ClN15O4S13 and a molecular weight of 1309.26 g/mol. Its IUPAC name is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine.

Molecular Properties

• Compound Name: bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine
• PubChem CID: 161124265
• Molecular Formula: C45H42ClN15O4S13
• Molecular Weight: 1309.26 g/mol
• Exact Mass: 1306.96
• IUPAC Name: bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(C#N)cnn3C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.S=S=S=S=S=S=S=S=S=S=S=S=S.[C-]#[N+]c1cnn(C)c1N
• InChI: InChI=1S/C23H21N7O2.C17H15ClN4O2.C5H6N4.S13/c1-11-21(12(2)32-29-11)16-6-17-15(7-20(16)31-5)22-18(26-13(3)27-23(22)28-17)8-19-14(9-24)10-25-30(19)4;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-7-4-3-8-9(2)5(4)6;1-3-5-7-9-11-13-12-10-8-6-4-2/h6-7,10H,8H2,1-5H3,(H,26,27,28);5-6H,1-4H3,(H,19,20,21);3H,6H2,2H3
• InChIKey: ULISKRXDOJETOF-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 243.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.26
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine?

The IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine (CID 161124265) is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine.

What is the SMILES notation for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine?

The canonical SMILES for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(C#N)cnn3C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.S=S=S=S=S=S=S=S=S=S=S=S=S.[C-]#[N+]c1cnn(C)c1N.

What is the InChIKey of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine?

The InChIKey is ULISKRXDOJETOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2.C17H15ClN4O2.C5H6N4.S13/c1-11-21(12(2)32-29-11)16-6-17-15(7-20(16)31-5)22-18(26-13(3)27-23(22)28-17)8-19-14(9-24)10-25-30(19)4;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-7-4-3-8-9(2)5(4)6;1-3-5-7-9-11-13-12-10-8-6-4-2/h6-7,10H,8H2,1-5H3,(H,26,27,28);5-6H,1-4H3,(H,19,20,21);3H,6H2,2H3;.

What are the key properties of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine?

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine has a molecular weight of 1309.26 g/mol, XLogP of 8.77, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-1-methylpyrazole-4-carbonitrile;4-isocyano-1-methylpyrazol-5-amine is sourced from PubChem (CID 161124265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).