6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid

C21H26N2O3S — CID 4900845

IUPAC6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCCCC(=O)O)CO1
InChIInChI=1S/C21H26N2O3S/c1-21(2)13-17-16(14-26-21)20(27)22-19(15-9-5-3-6-10-15)23(17)12-8-4-7-11-18(24)25/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H,24,25)
InChIKeyATIUXAHPGDUPTL-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.78
Rot. Bonds7

About 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid

6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid (PubChem CID 4900845) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid
PubChem CID4900845
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCCCC(=O)O)CO1
InChIInChI=1S/C21H26N2O3S/c1-21(2)13-17-16(14-26-21)20(27)22-19(15-9-5-3-6-10-15)23(17)12-8-4-7-11-18(24)25/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H,24,25)
InChIKeyATIUXAHPGDUPTL-UHFFFAOYSA-N
XLogP4.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid?
The IUPAC name of 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid (CID 4900845) is 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid is CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCCCC(=O)O)CO1.
What is the InChIKey of 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid?
The InChIKey is ATIUXAHPGDUPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2)13-17-16(14-26-21)20(27)22-19(15-9-5-3-6-10-15)23(17)12-8-4-7-11-18(24)25/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H,24,25).
What are the key properties of 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid?
6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid has a molecular weight of 386.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 4900845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).