1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane

C23H28N4O2S2 — CID 158366843

IUPAC1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
SMILESCNCCC(Oc1cccc(N2CCN(C)c3ccncc3C2=O)c1)c1cccs1.S
InChIInChI=1S/C23H26N4O2S.H2S/c1-24-10-9-21(22-7-4-14-30-22)29-18-6-3-5-17(15-18)27-13-12-26(2)20-8-11-25-16-19(20)23(27)28;/h3-8,11,14-16,21,24H,9-10,12-13H2,1-2H3;1H2
InChIKeyGUDDKXOSTIFHEZ-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.08
Rot. Bonds7

About 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane

1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane (PubChem CID 158366843) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane.

Molecular Properties

Compound Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
PubChem CID158366843
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
SMILESCNCCC(Oc1cccc(N2CCN(C)c3ccncc3C2=O)c1)c1cccs1.S
InChIInChI=1S/C23H26N4O2S.H2S/c1-24-10-9-21(22-7-4-14-30-22)29-18-6-3-5-17(15-18)27-13-12-26(2)20-8-11-25-16-19(20)23(27)28;/h3-8,11,14-16,21,24H,9-10,12-13H2,1-2H3;1H2
InChIKeyGUDDKXOSTIFHEZ-UHFFFAOYSA-N
XLogP4.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?
The IUPAC name of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane (CID 158366843) is 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane.
What is the SMILES notation for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?
The canonical SMILES for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane is CNCCC(Oc1cccc(N2CCN(C)c3ccncc3C2=O)c1)c1cccs1.S.
What is the InChIKey of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?
The InChIKey is GUDDKXOSTIFHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S.H2S/c1-24-10-9-21(22-7-4-14-30-22)29-18-6-3-5-17(15-18)27-13-12-26(2)20-8-11-25-16-19(20)23(27)28;/h3-8,11,14-16,21,24H,9-10,12-13H2,1-2H3;1H2.
What are the key properties of 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane?
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane has a molecular weight of 456.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane is sourced from PubChem (CID 158366843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).