[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane

C17H17Cl2N5O2S — CID 169197093

About [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane

[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane (PubChem CID 169197093) has the molecular formula C17H17Cl2N5O2S and a molecular weight of 426.33 g/mol. Its IUPAC name is [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane
• PubChem CID: 169197093
• Molecular Formula: C17H17Cl2N5O2S
• Molecular Weight: 426.33 g/mol
• Exact Mass: 425.05
• IUPAC Name: [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane
• SMILES: [H]N=S(=O)(c1ncc(OC)cn1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C
• InChI: InChI=1S/C17H17Cl2N5O2S/c1-9-14-11-3-4-12(18)15(19)16(11)23-13(14)5-6-24(9)27(20,25)17-21-7-10(26-2)8-22-17/h3-4,7-9,20,23H,5-6H2,1-2H3/t9-,27?/m0/s1
• InChIKey: YEFLDNLVVVZBJD-GUOUOMJCSA-N
• XLogP: 4.21
• TPSA: 94.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.33
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane?

The IUPAC name of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane (CID 169197093) is [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane.

What is the SMILES notation for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane?

The canonical SMILES for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane is [H]N=S(=O)(c1ncc(OC)cn1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C.

What is the InChIKey of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane?

The InChIKey is YEFLDNLVVVZBJD-GUOUOMJCSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S/c1-9-14-11-3-4-12(18)15(19)16(11)23-13(14)5-6-24(9)27(20,25)17-21-7-10(26-2)8-22-17/h3-4,7-9,20,23H,5-6H2,1-2H3/t9-,27?/m0/s1.

What are the key properties of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane?

[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane has a molecular weight of 426.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane is sourced from PubChem (CID 169197093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).