butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate

C21H24N2O2S — CID 139225016

IUPACbutyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCCCCOC(=O)CC1c2cc(C)ccc2NC(=S)N1c1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-3-4-12-25-20(24)14-19-17-13-15(2)10-11-18(17)22-21(26)23(19)16-8-6-5-7-9-16/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,22,26)
InChIKeyKTHOFASQEYLWGD-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.99
Rot. Bonds6

About butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate

butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (PubChem CID 139225016) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
PubChem CID139225016
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Namebutyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCCCCOC(=O)CC1c2cc(C)ccc2NC(=S)N1c1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-3-4-12-25-20(24)14-19-17-13-15(2)10-11-18(17)22-21(26)23(19)16-8-6-5-7-9-16/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,22,26)
InChIKeyKTHOFASQEYLWGD-UHFFFAOYSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The IUPAC name of butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (CID 139225016) is butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.
What is the SMILES notation for butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The canonical SMILES for butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is CCCCOC(=O)CC1c2cc(C)ccc2NC(=S)N1c1ccccc1.
What is the InChIKey of butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The InChIKey is KTHOFASQEYLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-3-4-12-25-20(24)14-19-17-13-15(2)10-11-18(17)22-21(26)23(19)16-8-6-5-7-9-16/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,22,26).
What are the key properties of butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate has a molecular weight of 368.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-methyl-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is sourced from PubChem (CID 139225016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).