(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide

C27H27N3O2S — CID 30238346

IUPAC(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
SMILESCC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C27H27N3O2S/c1-4-18(2)30-26(32)22-15-9-11-17-24(22)29-27(30)33-19(3)25(31)28-23-16-10-8-14-21(23)20-12-6-5-7-13-20/h5-19H,4H2,1-3H3,(H,28,31)/t18-,19-/m1/s1
InChIKeyZTIHBINCDVWEKP-RTBURBONSA-N
MW457.60 g/mol
LogP6.15
Rot. Bonds7

About (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide

(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide (PubChem CID 30238346) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
PubChem CID30238346
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
SMILESCC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C27H27N3O2S/c1-4-18(2)30-26(32)22-15-9-11-17-24(22)29-27(30)33-19(3)25(31)28-23-16-10-8-14-21(23)20-12-6-5-7-13-20/h5-19H,4H2,1-3H3,(H,28,31)/t18-,19-/m1/s1
InChIKeyZTIHBINCDVWEKP-RTBURBONSA-N
XLogP6.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 8727091
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 8727103
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8726917
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 8727062
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8727025
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8727328
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 8726996

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide (CID 30238346) is (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide is CC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide?
The InChIKey is ZTIHBINCDVWEKP-RTBURBONSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-4-18(2)30-26(32)22-15-9-11-17-24(22)29-27(30)33-19(3)25(31)28-23-16-10-8-14-21(23)20-12-6-5-7-13-20/h5-19H,4H2,1-3H3,(H,28,31)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide?
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide has a molecular weight of 457.60 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 30238346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).