(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide

C20H19FN4O3S — CID 7438596

IUPAC(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NC(N)=O
InChIInChI=1S/C20H19FN4O3S/c1-11(2)16(17(26)24-19(22)28)29-20-23-14-9-5-3-7-12(14)18(27)25(20)15-10-6-4-8-13(15)21/h3-11,16H,1-2H3,(H3,22,24,26,28)/t16-/m0/s1
InChIKeyFXLNXUSUPOGUIJ-INIZCTEOSA-N
MW414.46 g/mol
LogP2.84
Rot. Bonds5

About (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide

(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (PubChem CID 7438596) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
PubChem CID7438596
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NC(N)=O
InChIInChI=1S/C20H19FN4O3S/c1-11(2)16(17(26)24-19(22)28)29-20-23-14-9-5-3-7-12(14)18(27)25(20)15-10-6-4-8-13(15)21/h3-11,16H,1-2H3,(H3,22,24,26,28)/t16-/m0/s1
InChIKeyFXLNXUSUPOGUIJ-INIZCTEOSA-N
XLogP2.84
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093
(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 41133809
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
(2S)-N-carbamoyl-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638425
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55416975
(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7855393
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7803396
(2S)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2439456
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
N-(3-ethoxypropyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55526065

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (CID 7438596) is (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is CC(C)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The InChIKey is FXLNXUSUPOGUIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-11(2)16(17(26)24-19(22)28)29-20-23-14-9-5-3-7-12(14)18(27)25(20)15-10-6-4-8-13(15)21/h3-11,16H,1-2H3,(H3,22,24,26,28)/t16-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide has a molecular weight of 414.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is sourced from PubChem (CID 7438596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).