2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

C20H20N4O2S3 — CID 24636285

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nc2ccc(NC(=O)C(C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2s1
InChIInChI=1S/C20H20N4O2S3/c1-9-10(2)28-20-17(9)19(26)23-16(24-20)8-27-11(3)18(25)22-13-5-6-14-15(7-13)29-12(4)21-14/h5-7,11H,8H2,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyWBWRNLJVJLEULN-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.78
Rot. Bonds5

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 24636285) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID24636285
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nc2ccc(NC(=O)C(C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2s1
InChIInChI=1S/C20H20N4O2S3/c1-9-10(2)28-20-17(9)19(26)23-16(24-20)8-27-11(3)18(25)22-13-5-6-14-15(7-13)29-12(4)21-14/h5-7,11H,8H2,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyWBWRNLJVJLEULN-UHFFFAOYSA-N
XLogP4.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide
CID 7250296
N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 60525427
N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 47090789
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42997890
N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55784152
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
CID 55658237
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 43061057

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (CID 24636285) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is Cc1nc2ccc(NC(=O)C(C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2s1.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is WBWRNLJVJLEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-9-10(2)28-20-17(9)19(26)23-16(24-20)8-27-11(3)18(25)22-13-5-6-14-15(7-13)29-12(4)21-14/h5-7,11H,8H2,1-4H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 444.61 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 24636285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).