N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C21H23N3O4S — CID 55949267

IUPACN-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCOCCOc1cc(C)ccc1NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4S/c1-14-7-8-17(18(13-14)28-12-11-27-2)22-19(25)9-10-24-20(26)15-5-3-4-6-16(15)23-21(24)29/h3-8,13H,9-12H2,1-2H3,(H,22,25)(H,23,29)
InChIKeyMEHKDIVCBGRDNV-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.42
Rot. Bonds8

About N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 55949267) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID55949267
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCOCCOc1cc(C)ccc1NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4S/c1-14-7-8-17(18(13-14)28-12-11-27-2)22-19(25)9-10-24-20(26)15-5-3-4-6-16(15)23-21(24)29/h3-8,13H,9-12H2,1-2H3,(H,22,25)(H,23,29)
InChIKeyMEHKDIVCBGRDNV-UHFFFAOYSA-N
XLogP3.42
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.42
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-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
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4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
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N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
N-(4-methyl-2-propoxyphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 55902104
N-(3-chloro-4-methoxyphenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4908651
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55478278
2-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119291233
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 55949267) is N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is COCCOc1cc(C)ccc1NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is MEHKDIVCBGRDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-7-8-17(18(13-14)28-12-11-27-2)22-19(25)9-10-24-20(26)15-5-3-4-6-16(15)23-21(24)29/h3-8,13H,9-12H2,1-2H3,(H,22,25)(H,23,29).
What are the key properties of N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 55949267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).