N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

C23H24N4O2S2 — CID 97313241

About N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (PubChem CID 97313241) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
• PubChem CID: 97313241
• Molecular Formula: C23H24N4O2S2
• Molecular Weight: 452.61 g/mol
• Exact Mass: 452.13
• IUPAC Name: N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
• SMILES: CCCn1c(SCC(=O)Nc2ccccc2S[C@H](C)CC#N)nc2ccccc2c1=O
• InChI: InChI=1S/C23H24N4O2S2/c1-3-14-27-22(29)17-8-4-5-9-18(17)26-23(27)30-15-21(28)25-19-10-6-7-11-20(19)31-16(2)12-13-24/h4-11,16H,3,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1
• InChIKey: CSJNQUVUEXUBHB-MRXNPFEDSA-N
• XLogP: 4.93
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?

The IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (CID 97313241) is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2ccccc2S[C@H](C)CC#N)nc2ccccc2c1=O.

What is the InChIKey of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?

The InChIKey is CSJNQUVUEXUBHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-3-14-27-22(29)17-8-4-5-9-18(17)26-23(27)30-15-21(28)25-19-10-6-7-11-20(19)31-16(2)12-13-24/h4-11,16H,3,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1.

What are the key properties of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?

N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 452.61 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 97313241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).