ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C25H25FN4O4S — CID 135631344

IUPACethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C25H25FN4O4S/c1-2-34-24(33)18-5-3-4-6-20(18)27-22(31)15-35-25-28-21-11-12-30(14-19(21)23(32)29-25)13-16-7-9-17(26)10-8-16/h3-10H,2,11-15H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyRUAGKLRDQZKNFW-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.37
Rot. Bonds8

About ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 135631344) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID135631344
Molecular FormulaC25H25FN4O4S
Molecular Weight496.56 g/mol
Exact Mass496.16
IUPAC Nameethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C25H25FN4O4S/c1-2-34-24(33)18-5-3-4-6-20(18)27-22(31)15-35-25-28-21-11-12-30(14-19(21)23(32)29-25)13-16-7-9-17(26)10-8-16/h3-10H,2,11-15H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyRUAGKLRDQZKNFW-UHFFFAOYSA-N
XLogP3.37
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 135631344) is ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RUAGKLRDQZKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-2-34-24(33)18-5-3-4-6-20(18)27-22(31)15-35-25-28-21-11-12-30(14-19(21)23(32)29-25)13-16-7-9-17(26)10-8-16/h3-10H,2,11-15H2,1H3,(H,27,31)(H,28,29,32).
What are the key properties of ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 496.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135631344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).