methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate

C20H16N2O2S — CID 11667414

IUPACmethyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccc(SC)cc3)c3ccccc3n2cn1
InChIInChI=1S/C20H16N2O2S/c1-24-20(23)16-11-18-19(13-7-9-14(25-2)10-8-13)15-5-3-4-6-17(15)22(18)12-21-16/h3-12H,1-2H3
InChIKeyNDXAMOJZBFIOPE-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.66
Rot. Bonds3

About methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate

methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate (PubChem CID 11667414) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate
PubChem CID11667414
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Namemethyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccc(SC)cc3)c3ccccc3n2cn1
InChIInChI=1S/C20H16N2O2S/c1-24-20(23)16-11-18-19(13-7-9-14(25-2)10-8-13)15-5-3-4-6-17(15)22(18)12-21-16/h3-12H,1-2H3
InChIKeyNDXAMOJZBFIOPE-UHFFFAOYSA-N
XLogP4.66
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate
CID 11523319
methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate
CID 82627852
methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
CID 22014681
methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
CID 11163130
methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate
CID 71517933
methyl 4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylate
CID 12552502
methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
methyl 1-acetyl-3-fluoroindole-2-carboxylate
CID 133062838
methyl 1-methyl-2-oxo-4-phenylquinoline-3-carboxylate
CID 154227733
methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
CID 75488208
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
methyl [1]benzofuro[2,3-c]pyridine-3-carboxylate
CID 69362978

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate?
The IUPAC name of methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate (CID 11667414) is methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate is COC(=O)c1cc2c(-c3ccc(SC)cc3)c3ccccc3n2cn1.
What is the InChIKey of methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate?
The InChIKey is NDXAMOJZBFIOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-24-20(23)16-11-18-19(13-7-9-14(25-2)10-8-13)15-5-3-4-6-17(15)22(18)12-21-16/h3-12H,1-2H3.
What are the key properties of methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate?
methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate is sourced from PubChem (CID 11667414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).