(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C21H22FN3O2S — CID 8521331

IUPAC(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-4-25-20(27)17-10-5-6-11-18(17)23-21(25)28-14(2)19(26)24(3)13-15-8-7-9-16(22)12-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyFMQGUJNAWYTDNI-AWEZNQCLSA-N
MW399.49 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8521331) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8521331
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-4-25-20(27)17-10-5-6-11-18(17)23-21(25)28-14(2)19(26)24(3)13-15-8-7-9-16(22)12-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyFMQGUJNAWYTDNI-AWEZNQCLSA-N
XLogP3.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8521264
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 55373117
N-benzyl-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42981563
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
N-[(3-fluorophenyl)methyl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360834
N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46815211
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8522942
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 24573901
(2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 2550961
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8521331) is (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is CCn1c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is FMQGUJNAWYTDNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-4-25-20(27)17-10-5-6-11-18(17)23-21(25)28-14(2)19(26)24(3)13-15-8-7-9-16(22)12-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 399.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8521331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).