(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

C20H18Cl2N4O3S — CID 2615391

IUPAC(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-3-23-19(29)25-17(27)11(2)30-20-24-16-7-5-4-6-13(16)18(28)26(20)12-8-9-14(21)15(22)10-12/h4-11H,3H2,1-2H3,(H2,23,25,27,29)/t11-/m1/s1
InChIKeyXNVREMQMDUIVNA-LLVKDONJSA-N
MW465.36 g/mol
LogP4.02
Rot. Bonds5

About (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (PubChem CID 2615391) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
PubChem CID2615391
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC Name(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-3-23-19(29)25-17(27)11(2)30-20-24-16-7-5-4-6-13(16)18(28)26(20)12-8-9-14(21)15(22)10-12/h4-11H,3H2,1-2H3,(H2,23,25,27,29)/t11-/m1/s1
InChIKeyXNVREMQMDUIVNA-LLVKDONJSA-N
XLogP4.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
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3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (CID 2615391) is (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The InChIKey is XNVREMQMDUIVNA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-3-23-19(29)25-17(27)11(2)30-20-24-16-7-5-4-6-13(16)18(28)26(20)12-8-9-14(21)15(22)10-12/h4-11H,3H2,1-2H3,(H2,23,25,27,29)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide has a molecular weight of 465.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 2615391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).