[3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid

C16H15FN4O2S — CID 118958856

IUPAC[3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid
SMILESCc1ncc2c(n1)CC(C)(c1cc(NC(=O)O)ccc1F)NC2=S
InChIInChI=1S/C16H15FN4O2S/c1-8-18-7-10-13(19-8)6-16(2,21-14(10)24)11-5-9(20-15(22)23)3-4-12(11)17/h3-5,7,20H,6H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySUTNQOMLTNNLIX-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.75
Rot. Bonds2

About [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid

[3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid (PubChem CID 118958856) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid
PubChem CID118958856
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name[3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid
SMILESCc1ncc2c(n1)CC(C)(c1cc(NC(=O)O)ccc1F)NC2=S
InChIInChI=1S/C16H15FN4O2S/c1-8-18-7-10-13(19-8)6-16(2,21-14(10)24)11-5-9(20-15(22)23)3-4-12(11)17/h3-5,7,20H,6H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySUTNQOMLTNNLIX-UHFFFAOYSA-N
XLogP2.75
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid?
The IUPAC name of [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid (CID 118958856) is [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid.
What is the SMILES notation for [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid?
The canonical SMILES for [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid is Cc1ncc2c(n1)CC(C)(c1cc(NC(=O)O)ccc1F)NC2=S.
What is the InChIKey of [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid?
The InChIKey is SUTNQOMLTNNLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-8-18-7-10-13(19-8)6-16(2,21-14(10)24)11-5-9(20-15(22)23)3-4-12(11)17/h3-5,7,20H,6H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid?
[3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid has a molecular weight of 346.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid is sourced from PubChem (CID 118958856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).