3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate

C26H17FN3O4S- — CID 2137363

IUPAC3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
SMILESO=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C26H18FN3O4S/c27-18-10-8-15(9-11-18)23-29-24-20(13-16-4-1-2-7-21(16)34-24)25(30-23)35-14-22(31)28-19-6-3-5-17(12-19)26(32)33/h1-12H,13-14H2,(H,28,31)(H,32,33)/p-1
InChIKeyKGOAMMKJVQZGLF-UHFFFAOYSA-M
MW486.50 g/mol
LogP4.07
Rot. Bonds6

About 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate

3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2137363) has the molecular formula C26H17FN3O4S- and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2137363
Molecular FormulaC26H17FN3O4S-
Molecular Weight486.50 g/mol
Exact Mass486.09
IUPAC Name3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
SMILESO=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C26H18FN3O4S/c27-18-10-8-15(9-11-18)23-29-24-20(13-16-4-1-2-7-21(16)34-24)25(30-23)35-14-22(31)28-19-6-3-5-17(12-19)26(32)33/h1-12H,13-14H2,(H,28,31)(H,32,33)/p-1
InChIKeyKGOAMMKJVQZGLF-UHFFFAOYSA-M
XLogP4.07
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-methylsulfanylphenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2150416
N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2151678
N-(2-fluorophenyl)-2-[[2-(4-fluorophenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559900
2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2135147
2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 2136794
N-(3,4-dimethylphenyl)-2-[[7-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559786
2-(4-fluorophenyl)-4-methylsulfanyl-5H-chromeno[2,3-d]pyrimidine
CID 20874781
4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2135123
2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 18559771
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2151577
N-(4-fluorophenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
CID 20900119
N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20874833

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate (CID 2137363) is 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate is O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is KGOAMMKJVQZGLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18FN3O4S/c27-18-10-8-15(9-11-18)23-29-24-20(13-16-4-1-2-7-21(16)34-24)25(30-23)35-14-22(31)28-19-6-3-5-17(12-19)26(32)33/h1-12H,13-14H2,(H,28,31)(H,32,33)/p-1.
What are the key properties of 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate?
3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 486.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2137363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).