methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate

C21H14N2O2S — CID 11523319

IUPACmethyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3cc4ccccc4s3)c3ccccc3n2cn1
InChIInChI=1S/C21H14N2O2S/c1-25-21(24)15-11-17-20(19-10-13-6-2-5-9-18(13)26-19)14-7-3-4-8-16(14)23(17)12-22-15/h2-12H,1H3
InChIKeyKZEUFKPNTMQYKI-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.16
Rot. Bonds2

About methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate

methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate (PubChem CID 11523319) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate
PubChem CID11523319
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Namemethyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3cc4ccccc4s3)c3ccccc3n2cn1
InChIInChI=1S/C21H14N2O2S/c1-25-21(24)15-11-17-20(19-10-13-6-2-5-9-18(13)26-19)14-7-3-4-8-16(14)23(17)12-22-15/h2-12H,1H3
InChIKeyKZEUFKPNTMQYKI-UHFFFAOYSA-N
XLogP5.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate?
The IUPAC name of methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate (CID 11523319) is methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate.
What is the SMILES notation for methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate?
The canonical SMILES for methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate is COC(=O)c1cc2c(-c3cc4ccccc4s3)c3ccccc3n2cn1.
What is the InChIKey of methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate?
The InChIKey is KZEUFKPNTMQYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-25-21(24)15-11-17-20(19-10-13-6-2-5-9-18(13)26-19)14-7-3-4-8-16(14)23(17)12-22-15/h2-12H,1H3.
What are the key properties of methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate?
methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzothiophen-2-yl)pyrimido[1,6-a]indole-3-carboxylate is sourced from PubChem (CID 11523319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).