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

C28H35N3O3S — CID 46284389

IUPAC2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C(=O)C(C)Sc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)cc1C
InChIInChI=1S/C28H35N3O3S/c1-16(2)14-29-26(33)22-10-11-23-24(13-22)30-28(31(27(23)34)15-17(3)4)35-20(7)25(32)21-9-8-18(5)19(6)12-21/h8-13,16-17,20H,14-15H2,1-7H3,(H,29,33)
InChIKeyIZELUWQJRQPRAT-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.42
Rot. Bonds9

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

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284389) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284389
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C(=O)C(C)Sc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)cc1C
InChIInChI=1S/C28H35N3O3S/c1-16(2)14-29-26(33)22-10-11-23-24(13-22)30-28(31(27(23)34)15-17(3)4)35-20(7)25(32)21-9-8-18(5)19(6)12-21/h8-13,16-17,20H,14-15H2,1-7H3,(H,29,33)
InChIKeyIZELUWQJRQPRAT-UHFFFAOYSA-N
XLogP5.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46284218
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-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386
3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 2451745
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856965
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284311
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
methyl 2-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948460
methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948455
methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
CID 8948465

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46284389) is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is Cc1ccc(C(=O)C(C)Sc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is IZELUWQJRQPRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-16(2)14-29-26(33)22-10-11-23-24(13-22)30-28(31(27(23)34)15-17(3)4)35-20(7)25(32)21-9-8-18(5)19(6)12-21/h8-13,16-17,20H,14-15H2,1-7H3,(H,29,33).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 493.67 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).