3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C22H17N3O3S — CID 56547416

IUPAC3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2c3ccccc3Oc3ccccc32)sc2ncn(C)c(=O)c12
InChIInChI=1S/C22H17N3O3S/c1-12-17-21(23-11-25(2)22(17)27)29-19(12)20(26)24-18-13-7-3-5-9-15(13)28-16-10-6-4-8-14(16)18/h3-11,18H,1-2H3,(H,24,26)
InChIKeyOZZHZDWAILLWBE-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.93
Rot. Bonds2

About 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide

3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 56547416) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID56547416
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2c3ccccc3Oc3ccccc32)sc2ncn(C)c(=O)c12
InChIInChI=1S/C22H17N3O3S/c1-12-17-21(23-11-25(2)22(17)27)29-19(12)20(26)24-18-13-7-3-5-9-15(13)28-16-10-6-4-8-14(16)18/h3-11,18H,1-2H3,(H,24,26)
InChIKeyOZZHZDWAILLWBE-UHFFFAOYSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55613008
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15999563
3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 97206491
3,5-dimethyl-4-oxo-N-(1-phenylcyclobutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51273228
S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56576564
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18106835
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
3,5-dimethyl-4-oxo-N-[(1S,2S)-2-propan-2-ylcyclohexyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 100671445
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
3,5-dimethyl-4-oxo-N-phenyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 87037721
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55746035

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 56547416) is 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2c3ccccc3Oc3ccccc32)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OZZHZDWAILLWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-12-17-21(23-11-25(2)22(17)27)29-19(12)20(26)24-18-13-7-3-5-9-15(13)28-16-10-6-4-8-14(16)18/h3-11,18H,1-2H3,(H,24,26).
What are the key properties of 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 56547416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).