2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide

C26H31N3O5S — CID 46284218

IUPAC2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(CCOC)c(SC(C)C(=O)c3ccc(C)c(C)c3)nc2c1
InChIInChI=1S/C26H31N3O5S/c1-16-6-7-19(14-17(16)2)23(30)18(3)35-26-28-22-15-20(24(31)27-10-12-33-4)8-9-21(22)25(32)29(26)11-13-34-5/h6-9,14-15,18H,10-13H2,1-5H3,(H,27,31)
InChIKeyZIOKULZNLCOHIX-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.40
Rot. Bonds11

About 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284218) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284218
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(CCOC)c(SC(C)C(=O)c3ccc(C)c(C)c3)nc2c1
InChIInChI=1S/C26H31N3O5S/c1-16-6-7-19(14-17(16)2)23(30)18(3)35-26-28-22-15-20(24(31)27-10-12-33-4)8-9-21(22)25(32)29(26)11-13-34-5/h6-9,14-15,18H,10-13H2,1-5H3,(H,27,31)
InChIKeyZIOKULZNLCOHIX-UHFFFAOYSA-N
XLogP3.40
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 92864856
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856965
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284389
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284311
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
2-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856939
2-[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856940
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979144
2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096661
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096660
2-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979141

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (CID 46284218) is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(CCOC)c(SC(C)C(=O)c3ccc(C)c(C)c3)nc2c1.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is ZIOKULZNLCOHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-16-6-7-19(14-17(16)2)23(30)18(3)35-26-28-22-15-20(24(31)27-10-12-33-4)8-9-21(22)25(32)29(26)11-13-34-5/h6-9,14-15,18H,10-13H2,1-5H3,(H,27,31).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).