2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C20H19N5O4S2 — CID 6617135

IUPAC2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)sc2c1
InChIInChI=1S/C20H19N5O4S2/c1-10-11(2)30-18-17(10)19(28)25(9-22-18)8-16(27)21-7-15(26)24-20-23-13-5-4-12(29-3)6-14(13)31-20/h4-6,9H,7-8H2,1-3H3,(H,21,27)(H,23,24,26)
InChIKeyZAGFGDPXBTWJKY-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.45
Rot. Bonds6

About 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 6617135) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID6617135
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC Name2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)sc2c1
InChIInChI=1S/C20H19N5O4S2/c1-10-11(2)30-18-17(10)19(28)25(9-22-18)8-16(27)21-7-15(26)24-20-23-13-5-4-12(29-3)6-14(13)31-20/h4-6,9H,7-8H2,1-3H3,(H,21,27)(H,23,24,26)
InChIKeyZAGFGDPXBTWJKY-UHFFFAOYSA-N
XLogP2.45
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 6617135) is 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)sc2c1.
What is the InChIKey of 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ZAGFGDPXBTWJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-10-11(2)30-18-17(10)19(28)25(9-22-18)8-16(27)21-7-15(26)24-20-23-13-5-4-12(29-3)6-14(13)31-20/h4-6,9H,7-8H2,1-3H3,(H,21,27)(H,23,24,26).
What are the key properties of 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 457.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 6617135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).