propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

C27H27N3O4S — CID 40842679

IUPACpropan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCc1ccc(NC(=O)c2sc3ncn(Cc4cccc(C(=O)OC(C)C)c4)c(=O)c3c2C)c(C)c1
InChIInChI=1S/C27H27N3O4S/c1-15(2)34-27(33)20-8-6-7-19(12-20)13-30-14-28-25-22(26(30)32)18(5)23(35-25)24(31)29-21-10-9-16(3)11-17(21)4/h6-12,14-15H,13H2,1-5H3,(H,29,31)
InChIKeyLPUMHJMWHQOWEE-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.25
Rot. Bonds6

About propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 40842679) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID40842679
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Namepropan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCc1ccc(NC(=O)c2sc3ncn(Cc4cccc(C(=O)OC(C)C)c4)c(=O)c3c2C)c(C)c1
InChIInChI=1S/C27H27N3O4S/c1-15(2)34-27(33)20-8-6-7-19(12-20)13-30-14-28-25-22(26(30)32)18(5)23(35-25)24(31)29-21-10-9-16(3)11-17(21)4/h6-12,14-15H,13H2,1-5H3,(H,29,31)
InChIKeyLPUMHJMWHQOWEE-UHFFFAOYSA-N
XLogP5.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3-(4-phenoxybutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 40828678
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499722
propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
3-[2-(4-anilinoanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110659850
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4088480
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 40842679) is propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is Cc1ccc(NC(=O)c2sc3ncn(Cc4cccc(C(=O)OC(C)C)c4)c(=O)c3c2C)c(C)c1.
What is the InChIKey of propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is LPUMHJMWHQOWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-15(2)34-27(33)20-8-6-7-19(12-20)13-30-14-28-25-22(26(30)32)18(5)23(35-25)24(31)29-21-10-9-16(3)11-17(21)4/h6-12,14-15H,13H2,1-5H3,(H,29,31).
What are the key properties of propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 489.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 40842679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).