(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide

C23H27N3O3S — CID 8726960

IUPAC(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1
InChIInChI=1S/C23H27N3O3S/c1-5-15(3)26-22(28)19-9-7-8-10-20(19)25-23(26)30-16(4)21(27)24-17-11-13-18(14-12-17)29-6-2/h7-16H,5-6H2,1-4H3,(H,24,27)/t15-,16-/m0/s1
InChIKeyOULBQPQPBZSRRZ-HOTGVXAUSA-N
MW425.55 g/mol
LogP4.89
Rot. Bonds8

About (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide (PubChem CID 8726960) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
PubChem CID8726960
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1
InChIInChI=1S/C23H27N3O3S/c1-5-15(3)26-22(28)19-9-7-8-10-20(19)25-23(26)30-16(4)21(27)24-17-11-13-18(14-12-17)29-6-2/h7-16H,5-6H2,1-4H3,(H,24,27)/t15-,16-/m0/s1
InChIKeyOULBQPQPBZSRRZ-HOTGVXAUSA-N
XLogP4.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7428484
(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
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 8726996
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 30238346
3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7428188
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide (CID 8726960) is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1.
What is the InChIKey of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
The InChIKey is OULBQPQPBZSRRZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-15(3)26-22(28)19-9-7-8-10-20(19)25-23(26)30-16(4)21(27)24-17-11-13-18(14-12-17)29-6-2/h7-16H,5-6H2,1-4H3,(H,24,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide has a molecular weight of 425.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 8726960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).