1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide

C20H20N4O2S — CID 3066087

IUPAC1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide
SMILESC=CCNC(=O)c1cc2c(=O)n(C)c(=S)n(Cc3ccccc3)c2nc1C
InChIInChI=1S/C20H20N4O2S/c1-4-10-21-18(25)15-11-16-17(22-13(15)2)24(20(27)23(3)19(16)26)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,25)
InChIKeyVHCRRXXNWWLRBL-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.74
Rot. Bonds5

About 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide

1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3066087) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID3066087
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide
SMILESC=CCNC(=O)c1cc2c(=O)n(C)c(=S)n(Cc3ccccc3)c2nc1C
InChIInChI=1S/C20H20N4O2S/c1-4-10-21-18(25)15-11-16-17(22-13(15)2)24(20(27)23(3)19(16)26)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,25)
InChIKeyVHCRRXXNWWLRBL-UHFFFAOYSA-N
XLogP2.74
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide (CID 3066087) is 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide is C=CCNC(=O)c1cc2c(=O)n(C)c(=S)n(Cc3ccccc3)c2nc1C.
What is the InChIKey of 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VHCRRXXNWWLRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-10-21-18(25)15-11-16-17(22-13(15)2)24(20(27)23(3)19(16)26)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,25).
What are the key properties of 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide?
1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3066087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).