6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol

C24H30N4O2S — CID 57499591

IUPAC6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
SMILESCN1CNc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1O
InChIInChI=1S/C24H30N4O2S/c1-26-17-25-21-7-6-18(16-20(21)24(26)29)30-14-3-9-27-10-12-28(13-11-27)22-4-2-5-23-19(22)8-15-31-23/h2,4-8,15-16,24-25,29H,3,9-14,17H2,1H3
InChIKeyRKMHSGZCUYPMEU-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.80
Rot. Bonds6

About 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol (PubChem CID 57499591) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol.

Molecular Properties

Compound Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
PubChem CID57499591
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
SMILESCN1CNc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1O
InChIInChI=1S/C24H30N4O2S/c1-26-17-25-21-7-6-18(16-20(21)24(26)29)30-14-3-9-27-10-12-28(13-11-27)22-4-2-5-23-19(22)8-15-31-23/h2,4-8,15-16,24-25,29H,3,9-14,17H2,1H3
InChIKeyRKMHSGZCUYPMEU-UHFFFAOYSA-N
XLogP3.80
TPSA51.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
CID 66884214
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
CID 162177594
CID 162177594
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
CID 138558286
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 159964870
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] acetate;molecular hydrogen
CID 144550125
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
CID 89435589
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
CID 143420829
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
CID 89435547

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol?
The IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol (CID 57499591) is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol.
What is the SMILES notation for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol?
The canonical SMILES for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol is CN1CNc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1O.
What is the InChIKey of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol?
The InChIKey is RKMHSGZCUYPMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-26-17-25-21-7-6-18(16-20(21)24(26)29)30-14-3-9-27-10-12-28(13-11-27)22-4-2-5-23-19(22)8-15-31-23/h2,4-8,15-16,24-25,29H,3,9-14,17H2,1H3.
What are the key properties of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol?
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol has a molecular weight of 438.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol is sourced from PubChem (CID 57499591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).