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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thienopyrimidine deriv. 15
CID 6539992
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 84
CID 6540017
Thienopyrimidine deriv. 85
CID 6540018
Thienopyrimidine deriv. 53
CID 6540008
Thienopyrimidine deriv. 7
CID 6539969
N-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)benzamide
CID 25023775
Methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
Thienopyrimidine deriv. 64
CID 6539973
3-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 693084
3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid hydrochloride
CID 709210

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).