N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide

C25H20FN3O2S — CID 41036870

IUPACN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C25H20FN3O2S/c1-15-27-21-5-3-2-4-19(21)25(31)29(15)18-9-6-16(7-10-18)24(30)28-22-12-13-32-23-11-8-17(26)14-20(22)23/h2-11,14,22H,12-13H2,1H3,(H,28,30)/t22-/m1/s1
InChIKeyAFBATWFPCJVLSA-JOCHJYFZSA-N
MW445.52 g/mol
LogP4.80
Rot. Bonds3

About N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide (PubChem CID 41036870) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
PubChem CID41036870
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C25H20FN3O2S/c1-15-27-21-5-3-2-4-19(21)25(31)29(15)18-9-6-16(7-10-18)24(30)28-22-12-13-32-23-11-8-17(26)14-20(22)23/h2-11,14,22H,12-13H2,1H3,(H,28,30)/t22-/m1/s1
InChIKeyAFBATWFPCJVLSA-JOCHJYFZSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide (CID 41036870) is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide.
What is the SMILES notation for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The canonical SMILES for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1.
What is the InChIKey of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The InChIKey is AFBATWFPCJVLSA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-15-27-21-5-3-2-4-19(21)25(31)29(15)18-9-6-16(7-10-18)24(30)28-22-12-13-32-23-11-8-17(26)14-20(22)23/h2-11,14,22H,12-13H2,1H3,(H,28,30)/t22-/m1/s1.
What are the key properties of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide has a molecular weight of 445.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide is sourced from PubChem (CID 41036870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).