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

C22H25N3O3S — CID 7428484

IUPAC2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-15(3)25-21(27)18-8-6-7-9-19(18)24-22(25)29-14-20(26)23-16-10-12-17(13-11-16)28-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyILHQCENLWJKHCN-HNNXBMFYSA-N
MW411.53 g/mol
LogP4.50
Rot. Bonds8

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

2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 7428484) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID7428484
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-15(3)25-21(27)18-8-6-7-9-19(18)24-22(25)29-14-20(26)23-16-10-12-17(13-11-16)28-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyILHQCENLWJKHCN-HNNXBMFYSA-N
XLogP4.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7428188
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 2529480
N-(4-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624618
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 5217741
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
N-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzamide
CID 5061258
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 7428484) is 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1.
What is the InChIKey of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ILHQCENLWJKHCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-15(3)25-21(27)18-8-6-7-9-19(18)24-22(25)29-14-20(26)23-16-10-12-17(13-11-16)28-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 7428484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).