[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C24H28N4O5S — CID 55750710

IUPAC[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Oc3ccc(N(C)C(=O)NC(C)C)cc3)ccc2c1=O
InChIInChI=1S/C24H28N4O5S/c1-15(2)25-23(31)27(3)17-7-9-18(10-8-17)33-22(30)16-6-11-19-20(14-16)26-24(34)28(21(19)29)12-5-13-32-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,31)(H,26,34)
InChIKeyQHGOIQJMUJUMFI-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.87
Rot. Bonds8

About [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 55750710) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID55750710
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Oc3ccc(N(C)C(=O)NC(C)C)cc3)ccc2c1=O
InChIInChI=1S/C24H28N4O5S/c1-15(2)25-23(31)27(3)17-7-9-18(10-8-17)33-22(30)16-6-11-19-20(14-16)26-24(34)28(21(19)29)12-5-13-32-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,31)(H,26,34)
InChIKeyQHGOIQJMUJUMFI-UHFFFAOYSA-N
XLogP3.87
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
N-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55474853
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 45353199
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134012744
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55457792
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46543040
N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541406
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 55750710) is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COCCCn1c(=S)[nH]c2cc(C(=O)Oc3ccc(N(C)C(=O)NC(C)C)cc3)ccc2c1=O.
What is the InChIKey of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is QHGOIQJMUJUMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-15(2)25-23(31)27(3)17-7-9-18(10-8-17)33-22(30)16-6-11-19-20(14-16)26-24(34)28(21(19)29)12-5-13-32-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,31)(H,26,34).
What are the key properties of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 55750710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).