(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H21Cl2N3O3S — CID 2430515

About (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2430515) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
• PubChem CID: 2430515
• Molecular Formula: C21H21Cl2N3O3S
• Molecular Weight: 466.39 g/mol
• Exact Mass: 465.07
• IUPAC Name: (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
• SMILES: COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C21H21Cl2N3O3S/c1-12(11-29-3)26-20(28)17-6-4-5-7-18(17)25-21(26)30-13(2)19(27)24-16-9-14(22)8-15(23)10-16/h4-10,12-13H,11H2,1-3H3,(H,24,27)/t12-,13-/m0/s1
• InChIKey: PHFAHJWRHQCUJY-STQMWFEESA-N
• XLogP: 5.03
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2430515) is (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

What is the SMILES notation for (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The canonical SMILES for (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O.

What is the InChIKey of (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The InChIKey is PHFAHJWRHQCUJY-STQMWFEESA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S/c1-12(11-29-3)26-20(28)17-6-4-5-7-18(17)25-21(26)30-13(2)19(27)24-16-9-14(22)8-15(23)10-16/h4-10,12-13H,11H2,1-3H3,(H,24,27)/t12-,13-/m0/s1.

What are the key properties of (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?

(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 466.39 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2430515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).