ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate

C17H15N3O3S — CID 59519296

IUPACethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3ccccc3C)nc(N)nc2s1
InChIInChI=1S/C17H15N3O3S/c1-3-23-16(22)12-8-11-13(19-17(18)20-15(11)24-12)14(21)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H2,18,19,20)
InChIKeyUZSNILLBSDMTJB-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519296) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519296
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3ccccc3C)nc(N)nc2s1
InChIInChI=1S/C17H15N3O3S/c1-3-23-16(22)12-8-11-13(19-17(18)20-15(11)24-12)14(21)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H2,18,19,20)
InChIKeyUZSNILLBSDMTJB-UHFFFAOYSA-N
XLogP2.99
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-amino-4-(4-chlorophenyl)-2-(methylsulfanyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1034598
Ethyl 5-amino-2-(methylsulfanyl)-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
Methyl 4-amino-5-methyl-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 761015
2-[(4-amino-6-ethyl-6-methyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 2888376
2-[(4-amino-6-propyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3753390
2-[(4-amino-6-ethyl-6-methyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3803834
2-{[4-amino-6-(propan-2-yl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 3836415
Ethyl 5-amino-4-(2-fluorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 9885360
Ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 11178049
Ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 11291556
Ethyl 2-amino-4-(4-fluorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11472582
Ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519296) is ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(C(=O)c3ccccc3C)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UZSNILLBSDMTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-3-23-16(22)12-8-11-13(19-17(18)20-15(11)24-12)14(21)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-methylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).