6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride

C24H31ClN4OS — CID 69120270

IUPAC6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride
SMILESCN1CNc2ccc(OCCCC3CNCCN3c3cccc4sccc34)cc2C1.Cl
InChIInChI=1S/C24H30N4OS.ClH/c1-27-16-18-14-20(7-8-22(18)26-17-27)29-12-3-4-19-15-25-10-11-28(19)23-5-2-6-24-21(23)9-13-30-24;/h2,5-9,13-14,19,25-26H,3-4,10-12,15-17H2,1H3;1H
InChIKeyHVCXPGULOKXJRO-UHFFFAOYSA-N
MW459.06 g/mol
LogP4.78
Rot. Bonds6

About 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride

6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride (PubChem CID 69120270) has the molecular formula C24H31ClN4OS and a molecular weight of 459.06 g/mol. Its IUPAC name is 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride.

Molecular Properties

Compound Name6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride
PubChem CID69120270
Molecular FormulaC24H31ClN4OS
Molecular Weight459.06 g/mol
Exact Mass458.19
IUPAC Name6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride
SMILESCN1CNc2ccc(OCCCC3CNCCN3c3cccc4sccc34)cc2C1.Cl
InChIInChI=1S/C24H30N4OS.ClH/c1-27-16-18-14-20(7-8-22(18)26-17-27)29-12-3-4-19-15-25-10-11-28(19)23-5-2-6-24-21(23)9-13-30-24;/h2,5-9,13-14,19,25-26H,3-4,10-12,15-17H2,1H3;1H
InChIKeyHVCXPGULOKXJRO-UHFFFAOYSA-N
XLogP4.78
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.06
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
CID 162177594
CID 162177594
1-(1-benzothiophen-4-yl)-2-methylpiperazine;dihydrochloride
CID 57482543
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
CID 57499591
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
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
1-(1-benzothiophen-4-yl)-6-methyl-1,4-diazepane
CID 130343643
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
1-(1-benzothiophen-4-yl)piperazine;methane
CID 161016318

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride?
The IUPAC name of 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride (CID 69120270) is 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride.
What is the SMILES notation for 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride?
The canonical SMILES for 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride is CN1CNc2ccc(OCCCC3CNCCN3c3cccc4sccc34)cc2C1.Cl.
What is the InChIKey of 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride?
The InChIKey is HVCXPGULOKXJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS.ClH/c1-27-16-18-14-20(7-8-22(18)26-17-27)29-12-3-4-19-15-25-10-11-28(19)23-5-2-6-24-21(23)9-13-30-24;/h2,5-9,13-14,19,25-26H,3-4,10-12,15-17H2,1H3;1H.
What are the key properties of 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride?
6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride has a molecular weight of 459.06 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride is sourced from PubChem (CID 69120270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).