2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C22H25N3O5S — CID 40862447

IUPAC2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCOc2ccccc2)sc2ncn(CC(=O)NCC(C)C)c(=O)c12
InChIInChI=1S/C22H25N3O5S/c1-14(2)11-23-17(26)12-25-13-24-20-18(21(25)27)15(3)19(31-20)22(28)30-10-9-29-16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,23,26)
InChIKeyIJRZYYRJOFUVEU-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.77
Rot. Bonds9

About 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40862447) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40862447
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCOc2ccccc2)sc2ncn(CC(=O)NCC(C)C)c(=O)c12
InChIInChI=1S/C22H25N3O5S/c1-14(2)11-23-17(26)12-25-13-24-20-18(21(25)27)15(3)19(31-20)22(28)30-10-9-29-16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,23,26)
InChIKeyIJRZYYRJOFUVEU-UHFFFAOYSA-N
XLogP2.77
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 3-(2-anilino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862316
2-phenoxyethyl 3-[2-(4-ethoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862455
2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862412
2-phenoxyethyl 3-(2-butoxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410837
2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 20999160
2-phenoxyethyl 3-[2-(3-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862471
2-phenoxyethyl 3-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 28528293
2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44640290
2-phenoxyethyl 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411586
2-phenoxyethyl 3-[3-(4-ethylphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411567
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44639500
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40862447) is 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(CC(=O)NCC(C)C)c(=O)c12.
What is the InChIKey of 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IJRZYYRJOFUVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14(2)11-23-17(26)12-25-13-24-20-18(21(25)27)15(3)19(31-20)22(28)30-10-9-29-16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,23,26).
What are the key properties of 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40862447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).