2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C23H25ClFN3O2S — CID 46361113

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)Cn1c(SCc2ccc(F)cc2Cl)nc2cc(C(=O)NC(C)C)ccc2c1=O
InChIInChI=1S/C23H25ClFN3O2S/c1-13(2)11-28-22(30)18-8-6-15(21(29)26-14(3)4)9-20(18)27-23(28)31-12-16-5-7-17(25)10-19(16)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29)
InChIKeySUMNABXVTUVDQI-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.28
Rot. Bonds7

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46361113) has the molecular formula C23H25ClFN3O2S and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46361113
Molecular FormulaC23H25ClFN3O2S
Molecular Weight461.99 g/mol
Exact Mass461.13
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)Cn1c(SCc2ccc(F)cc2Cl)nc2cc(C(=O)NC(C)C)ccc2c1=O
InChIInChI=1S/C23H25ClFN3O2S/c1-13(2)11-28-22(30)18-8-6-15(21(29)26-14(3)4)9-20(18)27-23(28)31-12-16-5-7-17(25)10-19(16)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29)
InChIKeySUMNABXVTUVDQI-UHFFFAOYSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46361113) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is CC(C)Cn1c(SCc2ccc(F)cc2Cl)nc2cc(C(=O)NC(C)C)ccc2c1=O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is SUMNABXVTUVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2S/c1-13(2)11-28-22(30)18-8-6-15(21(29)26-14(3)4)9-20(18)27-23(28)31-12-16-5-7-17(25)10-19(16)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 461.99 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46361113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).