ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C22H19FN4O2S — CID 23790338

IUPACethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(=S)[nH]c(N)c2C1c1cccc(F)c1
InChIInChI=1S/C22H19FN4O2S/c1-2-29-21(28)16-15(13-9-6-10-14(23)11-13)17-19(24)26-22(30)27-20(17)25-18(16)12-7-4-3-5-8-12/h3-11,15H,2H2,1H3,(H4,24,25,26,27,30)
InChIKeyDNJGRBWEPGKOQH-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.39
Rot. Bonds4

About ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23790338) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23790338
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Nameethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(=S)[nH]c(N)c2C1c1cccc(F)c1
InChIInChI=1S/C22H19FN4O2S/c1-2-29-21(28)16-15(13-9-6-10-14(23)11-13)17-19(24)26-22(30)27-20(17)25-18(16)12-7-4-3-5-8-12/h3-11,15H,2H2,1H3,(H4,24,25,26,27,30)
InChIKeyDNJGRBWEPGKOQH-UHFFFAOYSA-N
XLogP4.39
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23790338) is ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(=S)[nH]c(N)c2C1c1cccc(F)c1.
What is the InChIKey of ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DNJGRBWEPGKOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-2-29-21(28)16-15(13-9-6-10-14(23)11-13)17-19(24)26-22(30)27-20(17)25-18(16)12-7-4-3-5-8-12/h3-11,15H,2H2,1H3,(H4,24,25,26,27,30).
What are the key properties of ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-(3-fluorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23790338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).