2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide

C22H22ClF2N3O2S — CID 43014777

IUPAC2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
SMILESCC(C)CCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClF2N3O2S/c1-12(2)9-10-28-21(30)15-8-7-14(23)11-18(15)26-22(28)31-13(3)20(29)27-19-16(24)5-4-6-17(19)25/h4-8,11-13H,9-10H2,1-3H3,(H,27,29)
InChIKeyHCWBFSLMISYBRP-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.49
Rot. Bonds7

About 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide (PubChem CID 43014777) has the molecular formula C22H22ClF2N3O2S and a molecular weight of 465.95 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
PubChem CID43014777
Molecular FormulaC22H22ClF2N3O2S
Molecular Weight465.95 g/mol
Exact Mass465.11
IUPAC Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
SMILESCC(C)CCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClF2N3O2S/c1-12(2)9-10-28-21(30)15-8-7-14(23)11-18(15)26-22(28)31-13(3)20(29)27-19-16(24)5-4-6-17(19)25/h4-8,11-13H,9-10H2,1-3H3,(H,27,29)
InChIKeyHCWBFSLMISYBRP-UHFFFAOYSA-N
XLogP5.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 46623475
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16510347
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 16959074
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8887862
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010
(2S)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 25482344
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 41052877

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide (CID 43014777) is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide is CC(C)CCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide?
The InChIKey is HCWBFSLMISYBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O2S/c1-12(2)9-10-28-21(30)15-8-7-14(23)11-18(15)26-22(28)31-13(3)20(29)27-19-16(24)5-4-6-17(19)25/h4-8,11-13H,9-10H2,1-3H3,(H,27,29).
What are the key properties of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide?
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide has a molecular weight of 465.95 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 43014777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).