2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid

C26H23Cl2FN4O4S — CID 178120836

IUPAC2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(N3CC=C(c4ccc(Cl)cc4Cl)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1
InChIInChI=1S/C26H23Cl2FN4O4S/c27-17-4-5-18(19(28)14-17)16-7-9-33(10-8-16)26-31-22-2-1-11-38(36,37)24(22)25(32-26)30-21-6-3-15(12-20(21)29)13-23(34)35/h3-7,12,14H,1-2,8-11,13H2,(H,34,35)(H,30,31,32)
InChIKeyJLOYZLFCNAAZFE-UHFFFAOYSA-N
MW577.47 g/mol
LogP5.31
Rot. Bonds6

About 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid

2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid (PubChem CID 178120836) has the molecular formula C26H23Cl2FN4O4S and a molecular weight of 577.47 g/mol. Its IUPAC name is 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
PubChem CID178120836
Molecular FormulaC26H23Cl2FN4O4S
Molecular Weight577.47 g/mol
Exact Mass576.08
IUPAC Name2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(N3CC=C(c4ccc(Cl)cc4Cl)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1
InChIInChI=1S/C26H23Cl2FN4O4S/c27-17-4-5-18(19(28)14-17)16-7-9-33(10-8-16)26-31-22-2-1-11-38(36,37)24(22)25(32-26)30-21-6-3-15(12-20(21)29)13-23(34)35/h3-7,12,14H,1-2,8-11,13H2,(H,34,35)(H,30,31,32)
InChIKeyJLOYZLFCNAAZFE-UHFFFAOYSA-N
XLogP5.31
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid (CID 178120836) is 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(N3CC=C(c4ccc(Cl)cc4Cl)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1.
What is the InChIKey of 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The InChIKey is JLOYZLFCNAAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O4S/c27-17-4-5-18(19(28)14-17)16-7-9-33(10-8-16)26-31-22-2-1-11-38(36,37)24(22)25(32-26)30-21-6-3-15(12-20(21)29)13-23(34)35/h3-7,12,14H,1-2,8-11,13H2,(H,34,35)(H,30,31,32).
What are the key properties of 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid has a molecular weight of 577.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 178120836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).