N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C17H14N4O4S3 — CID 43038588

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCn3cnc4sccc4c3=O)sc2c1
InChIInChI=1S/C17H14N4O4S3/c1-28(24,25)10-2-3-12-13(8-10)27-17(19-12)20-14(22)4-6-21-9-18-15-11(16(21)23)5-7-26-15/h2-3,5,7-9H,4,6H2,1H3,(H,19,20,22)
InChIKeyWUWLUXDDZBMETH-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.50
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 43038588) has the molecular formula C17H14N4O4S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID43038588
Molecular FormulaC17H14N4O4S3
Molecular Weight434.52 g/mol
Exact Mass434.02
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCn3cnc4sccc4c3=O)sc2c1
InChIInChI=1S/C17H14N4O4S3/c1-28(24,25)10-2-3-12-13(8-10)27-17(19-12)20-14(22)4-6-21-9-18-15-11(16(21)23)5-7-26-15/h2-3,5,7-9H,4,6H2,1H3,(H,19,20,22)
InChIKeyWUWLUXDDZBMETH-UHFFFAOYSA-N
XLogP2.50
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24597108
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55477153
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16800144
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017293
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 30285351
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 112807476
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55374613
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 43038588) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CS(=O)(=O)c1ccc2nc(NC(=O)CCn3cnc4sccc4c3=O)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is WUWLUXDDZBMETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S3/c1-28(24,25)10-2-3-12-13(8-10)27-17(19-12)20-14(22)4-6-21-9-18-15-11(16(21)23)5-7-26-15/h2-3,5,7-9H,4,6H2,1H3,(H,19,20,22).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 434.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 43038588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).