3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H29N5O3S — CID 55523138

IUPAC3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccc3N3CCN(C)CC3)ccc2c1=O
InChIInChI=1S/C24H29N5O3S/c1-27-11-13-28(14-12-27)21-7-4-3-6-19(21)25-22(30)17-8-9-18-20(16-17)26-24(33)29(23(18)31)10-5-15-32-2/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,25,30)(H,26,33)
InChIKeyMEPPGXJVNAJZDA-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.10
Rot. Bonds7

About 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55523138) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55523138
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccc3N3CCN(C)CC3)ccc2c1=O
InChIInChI=1S/C24H29N5O3S/c1-27-11-13-28(14-12-27)21-7-4-3-6-19(21)25-22(30)17-8-9-18-20(16-17)26-24(33)29(23(18)31)10-5-15-32-2/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,25,30)(H,26,33)
InChIKeyMEPPGXJVNAJZDA-UHFFFAOYSA-N
XLogP3.10
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
N-(4-bromo-2-methylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46643703
N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480697
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55522716
3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 34377315
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55523138) is 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccc3N3CCN(C)CC3)ccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is MEPPGXJVNAJZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-27-11-13-28(14-12-27)21-7-4-3-6-19(21)25-22(30)17-8-9-18-20(16-17)26-24(33)29(23(18)31)10-5-15-32-2/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,25,30)(H,26,33).
What are the key properties of 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55523138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).