N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide

C21H19N5O3S — CID 24665687

IUPACN'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NNC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19N5O3S/c27-18(9-10-26-20(29)15-6-2-4-8-17(15)23-21(26)30)24-25-19(28)11-13-12-22-16-7-3-1-5-14(13)16/h1-8,12,22H,9-11H2,(H,23,30)(H,24,27)(H,25,28)
InChIKeyAFTUVCVMMFDVDZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.32
Rot. Bonds5

About N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide

N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide (PubChem CID 24665687) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide
PubChem CID24665687
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NNC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19N5O3S/c27-18(9-10-26-20(29)15-6-2-4-8-17(15)23-21(26)30)24-25-19(28)11-13-12-22-16-7-3-1-5-14(13)16/h1-8,12,22H,9-11H2,(H,23,30)(H,24,27)(H,25,28)
InChIKeyAFTUVCVMMFDVDZ-UHFFFAOYSA-N
XLogP2.32
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N'-[2-(1H-indol-3-yl)acetyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanehydrazide
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N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanehydrazide
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2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide
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4-(1H-indol-3-yl)-N'-[2-(1H-indol-3-yl)acetyl]butanehydrazide
CID 29437828
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-indol-1-yl-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 31830439
N'-[2-(1H-indol-3-yl)acetyl]-3-methylsulfanylpropanehydrazide
CID 18164303
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 119042934
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 124574296
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 24550650
2-(1H-indol-3-yl)-N'-[2-(9-oxoacridin-10-yl)acetyl]acetohydrazide
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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide?
The IUPAC name of N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide (CID 24665687) is N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide.
What is the SMILES notation for N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide?
The canonical SMILES for N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NNC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide?
The InChIKey is AFTUVCVMMFDVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c27-18(9-10-26-20(29)15-6-2-4-8-17(15)23-21(26)30)24-25-19(28)11-13-12-22-16-7-3-1-5-14(13)16/h1-8,12,22H,9-11H2,(H,23,30)(H,24,27)(H,25,28).
What are the key properties of N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide?
N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide has a molecular weight of 421.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide is sourced from PubChem (CID 24665687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).