N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C25H31N3O4S — CID 46619223

IUPACN-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCCCCCCn1c(SC(C)C(=O)Nc2ccc(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C25H31N3O4S/c1-5-6-7-10-15-28-24(30)19-11-8-9-12-20(19)27-25(28)33-17(2)23(29)26-18-13-14-21(31-3)22(16-18)32-4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3,(H,26,29)
InChIKeyRHFQLMWCDDMBLN-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.11
Rot. Bonds11

About N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 46619223) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID46619223
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCCCCCCn1c(SC(C)C(=O)Nc2ccc(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C25H31N3O4S/c1-5-6-7-10-15-28-24(30)19-11-8-9-12-20(19)27-25(28)33-17(2)23(29)26-18-13-14-21(31-3)22(16-18)32-4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3,(H,26,29)
InChIKeyRHFQLMWCDDMBLN-UHFFFAOYSA-N
XLogP5.11
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55423942
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
(2R)-N-(3-methoxyphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42156454
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2575254
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 46619223) is N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is CCCCCCn1c(SC(C)C(=O)Nc2ccc(OC)c(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is RHFQLMWCDDMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-5-6-7-10-15-28-24(30)19-11-8-9-12-20(19)27-25(28)33-17(2)23(29)26-18-13-14-21(31-3)22(16-18)32-4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3,(H,26,29).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 469.61 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46619223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).