2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C27H22FN3O3S — CID 2136037

IUPAC2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)cc3)c1C2
InChIInChI=1S/C27H22FN3O3S/c1-2-33-22-10-6-9-18-15-21-26(34-24(18)22)30-25(17-7-4-3-5-8-17)31-27(21)35-16-23(32)29-20-13-11-19(28)12-14-20/h3-14H,2,15-16H2,1H3,(H,29,32)
InChIKeyJHVSEUDHIOZQAA-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.11
Rot. Bonds7

About 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2136037) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID2136037
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Name2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)cc3)c1C2
InChIInChI=1S/C27H22FN3O3S/c1-2-33-22-10-6-9-18-15-21-26(34-24(18)22)30-25(17-7-4-3-5-8-17)31-27(21)35-16-23(32)29-20-13-11-19(28)12-14-20/h3-14H,2,15-16H2,1H3,(H,29,32)
InChIKeyJHVSEUDHIOZQAA-UHFFFAOYSA-N
XLogP6.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 2136037) is 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)cc3)c1C2.
What is the InChIKey of 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is JHVSEUDHIOZQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-2-33-22-10-6-9-18-15-21-26(34-24(18)22)30-25(17-7-4-3-5-8-17)31-27(21)35-16-23(32)29-20-13-11-19(28)12-14-20/h3-14H,2,15-16H2,1H3,(H,29,32).
What are the key properties of 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 487.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-ethoxy-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2136037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).