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

C20H18ClFN4O3S — CID 41133809

IUPAC(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)NC(N)=O
InChIInChI=1S/C20H18ClFN4O3S/c1-10(2)16(17(27)25-19(23)29)30-20-24-15-6-4-3-5-12(15)18(28)26(20)11-7-8-14(22)13(21)9-11/h3-10,16H,1-2H3,(H3,23,25,27,29)/t16-/m0/s1
InChIKeyDAUSJNAAPSYPBB-INIZCTEOSA-N
MW448.91 g/mol
LogP3.49
Rot. Bonds5

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

(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (PubChem CID 41133809) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
PubChem CID41133809
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC Name(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)NC(N)=O
InChIInChI=1S/C20H18ClFN4O3S/c1-10(2)16(17(27)25-19(23)29)30-20-24-15-6-4-3-5-12(15)18(28)26(20)11-7-8-14(22)13(21)9-11/h3-10,16H,1-2H3,(H3,23,25,27,29)/t16-/m0/s1
InChIKeyDAUSJNAAPSYPBB-INIZCTEOSA-N
XLogP3.49
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7438596
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974
(2R)-N-carbamoyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7691698
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7855393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (CID 41133809) is (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is CC(C)[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The InChIKey is DAUSJNAAPSYPBB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c1-10(2)16(17(27)25-19(23)29)30-20-24-15-6-4-3-5-12(15)18(28)26(20)11-7-8-14(22)13(21)9-11/h3-10,16H,1-2H3,(H3,23,25,27,29)/t16-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide has a molecular weight of 448.91 g/mol, XLogP of 3.49, 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-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is sourced from PubChem (CID 41133809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).