5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid

C25H16Cl2N2O4S — CID 22117247

IUPAC5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc(C3c4ccc(Cl)cc4C=Cc4cc(Cl)ccc43)c(=S)[nH]c2=O)o1
InChIInChI=1S/C25H16Cl2N2O4S/c26-15-3-6-18-13(9-15)1-2-14-10-16(27)4-7-19(14)22(18)20-12-29(25(32)28-23(20)34)11-17-5-8-21(33-17)24(30)31/h1-10,12,22H,11H2,(H,30,31)(H,28,32,34)
InChIKeyGCCILDHQTAHXNC-UHFFFAOYSA-N
MW511.39 g/mol
LogP6.22
Rot. Bonds4

About 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid

5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 22117247) has the molecular formula C25H16Cl2N2O4S and a molecular weight of 511.39 g/mol. Its IUPAC name is 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID22117247
Molecular FormulaC25H16Cl2N2O4S
Molecular Weight511.39 g/mol
Exact Mass510.02
IUPAC Name5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc(C3c4ccc(Cl)cc4C=Cc4cc(Cl)ccc43)c(=S)[nH]c2=O)o1
InChIInChI=1S/C25H16Cl2N2O4S/c26-15-3-6-18-13(9-15)1-2-14-10-16(27)4-7-19(14)22(18)20-12-29(25(32)28-23(20)34)11-17-5-8-21(33-17)24(30)31/h1-10,12,22H,11H2,(H,30,31)(H,28,32,34)
InChIKeyGCCILDHQTAHXNC-UHFFFAOYSA-N
XLogP6.22
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.39
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid (CID 22117247) is 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2cc(C3c4ccc(Cl)cc4C=Cc4cc(Cl)ccc43)c(=S)[nH]c2=O)o1.
What is the InChIKey of 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is GCCILDHQTAHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O4S/c26-15-3-6-18-13(9-15)1-2-14-10-16(27)4-7-19(14)22(18)20-12-29(25(32)28-23(20)34)11-17-5-8-21(33-17)24(30)31/h1-10,12,22H,11H2,(H,30,31)(H,28,32,34).
What are the key properties of 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid?
5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 511.39 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 22117247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).