methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate

C24H21N3O4S — CID 26441937

IUPACmethyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(Oc3ccc(NC(=O)c4cccc(C)c4)cc3)c2c1C
InChIInChI=1S/C24H21N3O4S/c1-13-6-5-7-16(12-13)21(28)27-17-8-10-18(11-9-17)31-22-19-14(2)20(24(29)30-4)32-23(19)26-15(3)25-22/h5-12H,1-4H3,(H,27,28)
InChIKeyNLSQAJOFXSAXDN-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.45
Rot. Bonds5

About methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 26441937) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID26441937
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Namemethyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(Oc3ccc(NC(=O)c4cccc(C)c4)cc3)c2c1C
InChIInChI=1S/C24H21N3O4S/c1-13-6-5-7-16(12-13)21(28)27-17-8-10-18(11-9-17)31-22-19-14(2)20(24(29)30-4)32-23(19)26-15(3)25-22/h5-12H,1-4H3,(H,27,28)
InChIKeyNLSQAJOFXSAXDN-UHFFFAOYSA-N
XLogP5.45
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

3-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)benzamide
CID 9110957
3-methyl-N-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzamide
CID 24658495
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
3-methyl-N-(4-quinazolin-4-yloxyphenyl)benzamide
CID 24661832
methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
CID 17178369
2,5,6-trimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidine
CID 9213194
3-methyl-N-[4-[2-(4-methylphenoxy)propanoylamino]phenyl]benzamide
CID 17252287
methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate
CID 9112133
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
CID 55561360
3-methyl-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097596
N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 3349610
methyl 5-[(3-methoxyphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1130945

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate (CID 26441937) is methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(Oc3ccc(NC(=O)c4cccc(C)c4)cc3)c2c1C.
What is the InChIKey of methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NLSQAJOFXSAXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-13-6-5-7-16(12-13)21(28)27-17-8-10-18(11-9-17)31-22-19-14(2)20(24(29)30-4)32-23(19)26-15(3)25-22/h5-12H,1-4H3,(H,27,28).
What are the key properties of methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 26441937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).