N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide

C21H22N4O3S — CID 8940921

IUPACN'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide
SMILESCCCn1c(S[C@@H](C)C(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-3-13-25-20(28)16-11-7-8-12-17(16)22-21(25)29-14(2)18(26)23-24-19(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyUXNIIWOQVREIFW-AWEZNQCLSA-N
MW410.50 g/mol
LogP2.75
Rot. Bonds6

About N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide

N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide (PubChem CID 8940921) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide
PubChem CID8940921
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide
SMILESCCCn1c(S[C@@H](C)C(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-3-13-25-20(28)16-11-7-8-12-17(16)22-21(25)29-14(2)18(26)23-24-19(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyUXNIIWOQVREIFW-AWEZNQCLSA-N
XLogP2.75
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329785
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
N-(2,3-dichlorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16535583
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622763
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide?
The IUPAC name of N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide (CID 8940921) is N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide?
The canonical SMILES for N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide is CCCn1c(S[C@@H](C)C(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide?
The InChIKey is UXNIIWOQVREIFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-13-25-20(28)16-11-7-8-12-17(16)22-21(25)29-14(2)18(26)23-24-19(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m0/s1.
What are the key properties of N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide?
N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide has a molecular weight of 410.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide is sourced from PubChem (CID 8940921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).