2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide

C23H28N4O2S — CID 42989782

IUPAC2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N4O2S/c1-5-6-15-27-22(29)19-9-7-8-10-20(19)25-23(27)30-16(2)21(28)24-17-11-13-18(14-12-17)26(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,24,28)
InChIKeyBLLCJBZQOCWYDX-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.38
Rot. Bonds8

About 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 42989782) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
PubChem CID42989782
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N4O2S/c1-5-6-15-27-22(29)19-9-7-8-10-20(19)25-23(27)30-16(2)21(28)24-17-11-13-18(14-12-17)26(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,24,28)
InChIKeyBLLCJBZQOCWYDX-UHFFFAOYSA-N
XLogP4.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 7856781
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2575254
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46619223
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
N-(4-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510449
(2R)-N-(4-ethylphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465770

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide (CID 42989782) is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide is CCCCn1c(SC(C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is BLLCJBZQOCWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-5-6-15-27-22(29)19-9-7-8-10-20(19)25-23(27)30-16(2)21(28)24-17-11-13-18(14-12-17)26(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,24,28).
What are the key properties of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide?
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 424.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 42989782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).