2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane

C24H32N6O2S2 — CID 158023036

About 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane

2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane (PubChem CID 158023036) has the molecular formula C24H32N6O2S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane.

Molecular Properties

• Compound Name: 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
• PubChem CID: 158023036
• Molecular Formula: C24H32N6O2S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
• SMILES: CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3ccsc3)c1)C2=O.S
• InChI: InChI=1S/C24H30N6O2S.H2S/c1-4-26-24-27-15-20-22(28-24)29(3)11-12-30(23(20)31)18-6-5-7-19(14-18)32-21(8-10-25-2)17-9-13-33-16-17;/h5-7,9,13-16,21,25H,4,8,10-12H2,1-3H3,(H,26,27,28);1H2/t21-;/m0./s1
• InChIKey: FGGYAHBTWLEEFF-BOXHHOBZSA-N
• XLogP: 3.91
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?

The IUPAC name of 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane (CID 158023036) is 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane.

What is the SMILES notation for 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?

The canonical SMILES for 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane is CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3ccsc3)c1)C2=O.S.

What is the InChIKey of 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?

The InChIKey is FGGYAHBTWLEEFF-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H30N6O2S.H2S/c1-4-26-24-27-15-20-22(28-24)29(3)11-12-30(23(20)31)18-6-5-7-19(14-18)32-21(8-10-25-2)17-9-13-33-16-17;/h5-7,9,13-16,21,25H,4,8,10-12H2,1-3H3,(H,26,27,28);1H2/t21-;/m0./s1.

What are the key properties of 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane?

2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane has a molecular weight of 500.69 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane is sourced from PubChem (CID 158023036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).