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

C23H24N4O4S — CID 55480697

IUPAC3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(N4CCCC4=O)c3)ccc2c1=O
InChIInChI=1S/C23H24N4O4S/c1-31-12-4-11-27-22(30)18-9-8-15(13-19(18)25-23(27)32)21(29)24-16-5-2-6-17(14-16)26-10-3-7-20(26)28/h2,5-6,8-9,13-14H,3-4,7,10-12H2,1H3,(H,24,29)(H,25,32)
InChIKeyMBDVOVXWJHFKTG-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.47
Rot. Bonds7

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

3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55480697) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55480697
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(N4CCCC4=O)c3)ccc2c1=O
InChIInChI=1S/C23H24N4O4S/c1-31-12-4-11-27-22(30)18-9-8-15(13-19(18)25-23(27)32)21(29)24-16-5-2-6-17(14-16)26-10-3-7-20(26)28/h2,5-6,8-9,13-14H,3-4,7,10-12H2,1H3,(H,24,29)(H,25,32)
InChIKeyMBDVOVXWJHFKTG-UHFFFAOYSA-N
XLogP3.47
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138
3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60555865
N-(4-bromo-2-methylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46643703
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55522716
3-(3-methoxypropyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46564218

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55480697) is 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)Nc3cccc(N4CCCC4=O)c3)ccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is MBDVOVXWJHFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-31-12-4-11-27-22(30)18-9-8-15(13-19(18)25-23(27)32)21(29)24-16-5-2-6-17(14-16)26-10-3-7-20(26)28/h2,5-6,8-9,13-14H,3-4,7,10-12H2,1H3,(H,24,29)(H,25,32).
What are the key properties of 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55480697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).