propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C11H12N2O3S — CID 733576

IUPACpropan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc[nH]c(=O)c12
InChIInChI=1S/C11H12N2O3S/c1-5(2)16-11(15)8-6(3)7-9(14)12-4-13-10(7)17-8/h4-5H,1-3H3,(H,12,13,14)
InChIKeyQIWZIGAHASAKRG-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.86
Rot. Bonds2

About propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 733576) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID733576
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Namepropan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc[nH]c(=O)c12
InChIInChI=1S/C11H12N2O3S/c1-5(2)16-11(15)8-6(3)7-9(14)12-4-13-10(7)17-8/h4-5H,1-3H3,(H,12,13,14)
InChIKeyQIWZIGAHASAKRG-UHFFFAOYSA-N
XLogP1.86
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 655202
Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 405802
Methyl 3-amino-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 722597
ethyl [(6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 658743
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
Methyl 3-amino-2-{[1-(butylcarbamoyl)propyl]sulfanyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4420121
2-(diethylamino)-5-methyl-4-oxo-4H-thieno[2,3-d][1,3]oxazine-6-carboxamide
CID 10636536
Ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 671084
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
Ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
6,6-dimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 740872

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 733576) is propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2nc[nH]c(=O)c12.
What is the InChIKey of propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QIWZIGAHASAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-5(2)16-11(15)8-6(3)7-9(14)12-4-13-10(7)17-8/h4-5H,1-3H3,(H,12,13,14).
What are the key properties of propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 733576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).