3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one

C24H30N4O2S — CID 4099133

IUPAC3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)c1cccc(C)c1
InChIInChI=1S/C24H30N4O2S/c1-3-26(19-7-4-6-18(2)16-19)10-5-11-28-23(29)21-17-20(27-12-14-30-15-13-27)8-9-22(21)25-24(28)31/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,25,31)
InChIKeyCUEGPQOLOOOLBP-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.12
Rot. Bonds7

About 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one

3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4099133) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4099133
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)c1cccc(C)c1
InChIInChI=1S/C24H30N4O2S/c1-3-26(19-7-4-6-18(2)16-19)10-5-11-28-23(29)21-17-20(27-12-14-30-15-13-27)8-9-22(21)25-24(28)31/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,25,31)
InChIKeyCUEGPQOLOOOLBP-UHFFFAOYSA-N
XLogP4.12
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one (CID 4099133) is 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one is CCN(CCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)c1cccc(C)c1.
What is the InChIKey of 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CUEGPQOLOOOLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-26(19-7-4-6-18(2)16-19)10-5-11-28-23(29)21-17-20(27-12-14-30-15-13-27)8-9-22(21)25-24(28)31/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,25,31).
What are the key properties of 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 438.60 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4099133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).