methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate

C14H15N3O2S — CID 59625692

IUPACmethyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCSCC3)ncnc2c1
InChIInChI=1S/C14H15N3O2S/c1-19-14(18)10-2-3-11-12(8-10)15-9-16-13(11)17-4-6-20-7-5-17/h2-3,8-9H,4-7H2,1H3
InChIKeySUIBDCHCTYEREW-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.97
Rot. Bonds2

About methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate

methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate (PubChem CID 59625692) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate
PubChem CID59625692
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Namemethyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCSCC3)ncnc2c1
InChIInChI=1S/C14H15N3O2S/c1-19-14(18)10-2-3-11-12(8-10)15-9-16-13(11)17-4-6-20-7-5-17/h2-3,8-9H,4-7H2,1H3
InChIKeySUIBDCHCTYEREW-UHFFFAOYSA-N
XLogP1.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate?
The IUPAC name of methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate (CID 59625692) is methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate?
The canonical SMILES for methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate is COC(=O)c1ccc2c(N3CCSCC3)ncnc2c1.
What is the InChIKey of methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate?
The InChIKey is SUIBDCHCTYEREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-19-14(18)10-2-3-11-12(8-10)15-9-16-13(11)17-4-6-20-7-5-17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate?
methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate is sourced from PubChem (CID 59625692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).