3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide

C23H20ClN3O3S — CID 40828625

IUPAC3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc2ncn(CCCOc3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C23H20ClN3O3S/c1-15-19-22(31-20(15)21(28)26-17-6-3-2-4-7-17)25-14-27(23(19)29)12-5-13-30-18-10-8-16(24)9-11-18/h2-4,6-11,14H,5,12-13H2,1H3,(H,26,28)
InChIKeyXURSVKKZBNVORK-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.14
Rot. Bonds7

About 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide

3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 40828625) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID40828625
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc2ncn(CCCOc3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C23H20ClN3O3S/c1-15-19-22(31-20(15)21(28)26-17-6-3-2-4-7-17)25-14-27(23(19)29)12-5-13-30-18-10-8-16(24)9-11-18/h2-4,6-11,14H,5,12-13H2,1H3,(H,26,28)
InChIKeyXURSVKKZBNVORK-UHFFFAOYSA-N
XLogP5.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411531
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479751
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3-(4-phenoxybutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 40828678
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23966738
2-phenylethyl 3-[2-(4-chlorophenoxy)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411439
2-phenoxyethyl 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411586
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 110502787
2-phenoxyethyl 3-[3-(4-ethylphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411567
N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 27163729
N-(3-chlorophenyl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15992768

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide (CID 40828625) is 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc2ncn(CCCOc3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XURSVKKZBNVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-15-19-22(31-20(15)21(28)26-17-6-3-2-4-7-17)25-14-27(23(19)29)12-5-13-30-18-10-8-16(24)9-11-18/h2-4,6-11,14H,5,12-13H2,1H3,(H,26,28).
What are the key properties of 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 40828625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).