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

C22H19N5O3S — CID 6540002

IUPACmethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H19N5O3S/c1-12-17(18-19(23)24-11-25-20(18)31-12)13-6-8-15(9-7-13)26-22(29)27-16-5-3-4-14(10-16)21(28)30-2/h3-11H,1-2H3,(H2,23,24,25)(H2,26,27,29)
InChIKeyJAUMZCPURODLNC-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.68
Rot. Bonds4

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

methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate (PubChem CID 6540002) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate
PubChem CID6540002
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Namemethyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H19N5O3S/c1-12-17(18-19(23)24-11-25-20(18)31-12)13-6-8-15(9-7-13)26-22(29)27-16-5-3-4-14(10-16)21(28)30-2/h3-11H,1-2H3,(H2,23,24,25)(H2,26,27,29)
InChIKeyJAUMZCPURODLNC-UHFFFAOYSA-N
XLogP4.68
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate (CID 6540002) is methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is JAUMZCPURODLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-12-17(18-19(23)24-11-25-20(18)31-12)13-6-8-15(9-7-13)26-22(29)27-16-5-3-4-14(10-16)21(28)30-2/h3-11H,1-2H3,(H2,23,24,25)(H2,26,27,29).
What are the key properties of methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate?
methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 433.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 6540002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).