3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H27N4O3S+ — CID 5091461

IUPAC3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H26N4O3S/c28-21(24-9-4-10-26-11-13-30-14-12-26)18-7-8-19-20(15-18)25-23(31)27(22(19)29)16-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,24,28)(H,25,31)/p+1
InChIKeyDNATVQWKIMNHCU-UHFFFAOYSA-O
MW439.56 g/mol
LogP1.14
Rot. Bonds7

About 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 5091461) has the molecular formula C23H27N4O3S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID5091461
Molecular FormulaC23H27N4O3S+
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H26N4O3S/c28-21(24-9-4-10-26-11-13-30-14-12-26)18-7-8-19-20(15-18)25-23(31)27(22(19)29)16-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,24,28)(H,25,31)/p+1
InChIKeyDNATVQWKIMNHCU-UHFFFAOYSA-O
XLogP1.14
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.14
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'}

Analyze 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 4250968
N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083973
3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4088972
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3242678
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38228234
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5083501
methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6616146

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 5091461) is 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1.
What is the InChIKey of 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DNATVQWKIMNHCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3S/c28-21(24-9-4-10-26-11-13-30-14-12-26)18-7-8-19-20(15-18)25-23(31)27(22(19)29)16-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,24,28)(H,25,31)/p+1.
What are the key properties of 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 5091461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).