N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C22H16N4O3S2 — CID 20968961

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)Cn3cnc4scc(-c5ccccc5)c4c3=O)sc2c1
InChIInChI=1S/C22H16N4O3S2/c1-29-14-7-8-16-17(9-14)31-22(24-16)25-18(27)10-26-12-23-20-19(21(26)28)15(11-30-20)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,24,25,27)
InChIKeyVSRMNVULRNVCLE-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.38
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 20968961) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID20968961
Molecular FormulaC22H16N4O3S2
Molecular Weight448.53 g/mol
Exact Mass448.07
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)Cn3cnc4scc(-c5ccccc5)c4c3=O)sc2c1
InChIInChI=1S/C22H16N4O3S2/c1-29-14-7-8-16-17(9-14)31-22(24-16)25-18(27)10-26-12-23-20-19(21(26)28)15(11-30-20)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,24,25,27)
InChIKeyVSRMNVULRNVCLE-UHFFFAOYSA-N
XLogP4.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4083820
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 28527645
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883244
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 24529057
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 22334782
N-(2-methylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1404117
N-(2,6-diethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7674366
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenoxyphenyl)acetamide
CID 30760368
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883398

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 20968961) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is COc1ccc2nc(NC(=O)Cn3cnc4scc(-c5ccccc5)c4c3=O)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is VSRMNVULRNVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c1-29-14-7-8-16-17(9-14)31-22(24-16)25-18(27)10-26-12-23-20-19(21(26)28)15(11-30-20)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,24,25,27).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 448.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 20968961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).