3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H18N4O2S2 — CID 55465286

IUPAC3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(SCc3cccnc3)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C21H18N4O2S2/c1-13-17-20(23-12-25(2)21(17)27)29-18(13)19(26)24-15-5-7-16(8-6-15)28-11-14-4-3-9-22-10-14/h3-10,12H,11H2,1-2H3,(H,24,26)
InChIKeyMJHHVUUNRYQNPT-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.24
Rot. Bonds5

About 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55465286) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID55465286
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(SCc3cccnc3)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C21H18N4O2S2/c1-13-17-20(23-12-25(2)21(17)27)29-18(13)19(26)24-15-5-7-16(8-6-15)28-11-14-4-3-9-22-10-14/h3-10,12H,11H2,1-2H3,(H,24,26)
InChIKeyMJHHVUUNRYQNPT-UHFFFAOYSA-N
XLogP4.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethyl-4-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38197107
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 42118298
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 38569766
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3,5-dimethyl-N-[3-(methylcarbamoyl)phenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18146247
3-ethyl-5-methyl-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23911712
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 60549118

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 55465286) is 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(SCc3cccnc3)cc2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MJHHVUUNRYQNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-13-17-20(23-12-25(2)21(17)27)29-18(13)19(26)24-15-5-7-16(8-6-15)28-11-14-4-3-9-22-10-14/h3-10,12H,11H2,1-2H3,(H,24,26).
What are the key properties of 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55465286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).