dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

C22H17N3O4S — CID 1039308

IUPACdimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc3sc(-c4ccccc4)cc23)cc(C(=O)OC)c1
InChIInChI=1S/C22H17N3O4S/c1-28-21(26)14-8-15(22(27)29-2)10-16(9-14)25-19-17-11-18(13-6-4-3-5-7-13)30-20(17)24-12-23-19/h3-12H,1-2H3,(H,23,24,25)
InChIKeyCWMHAUQCHQVILM-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.68
Rot. Bonds5

About dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 1039308) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
PubChem CID1039308
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Namedimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc3sc(-c4ccccc4)cc23)cc(C(=O)OC)c1
InChIInChI=1S/C22H17N3O4S/c1-28-21(26)14-8-15(22(27)29-2)10-16(9-14)25-19-17-11-18(13-6-4-3-5-7-13)30-20(17)24-12-23-19/h3-12H,1-2H3,(H,23,24,25)
InChIKeyCWMHAUQCHQVILM-UHFFFAOYSA-N
XLogP4.68
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (CID 1039308) is dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc3sc(-c4ccccc4)cc23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is CWMHAUQCHQVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-28-21(26)14-8-15(22(27)29-2)10-16(9-14)25-19-17-11-18(13-6-4-3-5-7-13)30-20(17)24-12-23-19/h3-12H,1-2H3,(H,23,24,25).
What are the key properties of dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 419.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1039308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).