methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate

C17H12N2O2S — CID 11659551

IUPACmethyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccsc3)c3ccccc3n2cn1
InChIInChI=1S/C17H12N2O2S/c1-21-17(20)13-8-15-16(11-6-7-22-9-11)12-4-2-3-5-14(12)19(15)10-18-13/h2-10H,1H3
InChIKeyJAGUPZBFNZGVQW-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.00
Rot. Bonds2

About methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate

methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate (PubChem CID 11659551) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate
PubChem CID11659551
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Namemethyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccsc3)c3ccccc3n2cn1
InChIInChI=1S/C17H12N2O2S/c1-21-17(20)13-8-15-16(11-6-7-22-9-11)12-4-2-3-5-14(12)19(15)10-18-13/h2-10H,1H3
InChIKeyJAGUPZBFNZGVQW-UHFFFAOYSA-N
XLogP4.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate?
The IUPAC name of methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate (CID 11659551) is methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate.
What is the SMILES notation for methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate?
The canonical SMILES for methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate is COC(=O)c1cc2c(-c3ccsc3)c3ccccc3n2cn1.
What is the InChIKey of methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate?
The InChIKey is JAGUPZBFNZGVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-17(20)13-8-15-16(11-6-7-22-9-11)12-4-2-3-5-14(12)19(15)10-18-13/h2-10H,1H3.
What are the key properties of methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate?
methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-thiophen-3-ylpyrimido[1,6-a]indole-3-carboxylate is sourced from PubChem (CID 11659551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).