ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate

C23H21N5O3S — CID 11662314

IUPACethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H21N5O3S/c1-3-31-22(29)15-5-4-6-17(11-15)28-23(30)27-16-9-7-14(8-10-16)18-13(2)32-21-19(18)20(24)25-12-26-21/h4-12H,3H2,1-2H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyZPSOPISMMLGQIU-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.07
Rot. Bonds5

About ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate

ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate (PubChem CID 11662314) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate
PubChem CID11662314
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Nameethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H21N5O3S/c1-3-31-22(29)15-5-4-6-17(11-15)28-23(30)27-16-9-7-14(8-10-16)18-13(2)32-21-19(18)20(24)25-12-26-21/h4-12H,3H2,1-2H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyZPSOPISMMLGQIU-UHFFFAOYSA-N
XLogP5.07
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate (CID 11662314) is ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is ZPSOPISMMLGQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-3-31-22(29)15-5-4-6-17(11-15)28-23(30)27-16-9-7-14(8-10-16)18-13(2)32-21-19(18)20(24)25-12-26-21/h4-12H,3H2,1-2H3,(H2,24,25,26)(H2,27,28,30).
What are the key properties of ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 447.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 11662314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).