3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

C22H24ClN4O3S+ — CID 4250968

IUPAC3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C22H23ClN4O3S/c23-16-5-6-18-19(14-16)25-22(31)27(21(18)29)17-4-1-3-15(13-17)20(28)24-7-2-8-26-9-11-30-12-10-26/h1,3-6,13-14H,2,7-12H2,(H,24,28)(H,25,31)/p+1
InChIKeyHOCWQZTUXQABDQ-UHFFFAOYSA-O
MW459.98 g/mol
LogP1.74
Rot. Bonds6

About 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (PubChem CID 4250968) has the molecular formula C22H24ClN4O3S+ and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
PubChem CID4250968
Molecular FormulaC22H24ClN4O3S+
Molecular Weight459.98 g/mol
Exact Mass459.13
IUPAC Name3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C22H23ClN4O3S/c23-16-5-6-18-19(14-16)25-22(31)27(21(18)29)17-4-1-3-15(13-17)20(28)24-7-2-8-26-9-11-30-12-10-26/h1,3-6,13-14H,2,7-12H2,(H,24,28)(H,25,31)/p+1
InChIKeyHOCWQZTUXQABDQ-UHFFFAOYSA-O
XLogP1.74
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083973
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide
CID 5078215
3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091461
3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 6919317
1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8730957
3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4088972
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083972
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827582
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3380109
4-hydroxy-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1H-quinoline-3-carboxamide
CID 54720069
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The IUPAC name of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (CID 4250968) is 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.
What is the SMILES notation for 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The canonical SMILES for 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is O=C(NCCC[NH+]1CCOCC1)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The InChIKey is HOCWQZTUXQABDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN4O3S/c23-16-5-6-18-19(14-16)25-22(31)27(21(18)29)17-4-1-3-15(13-17)20(28)24-7-2-8-26-9-11-30-12-10-26/h1,3-6,13-14H,2,7-12H2,(H,24,28)(H,25,31)/p+1.
What are the key properties of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide has a molecular weight of 459.98 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is sourced from PubChem (CID 4250968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).