(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate

C21H18N4O3S3 — CID 42985324

IUPAC(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
SMILESCC(=O)Nc1nc(COC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cs1
InChIInChI=1S/C21H18N4O3S3/c1-11-12(2)30-18-17(11)19(23-10-22-18)31-16-7-5-4-6-15(16)20(27)28-8-14-9-29-21(25-14)24-13(3)26/h4-7,9-10H,8H2,1-3H3,(H,24,25,26)
InChIKeyVSCQKBBUGWKAMW-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.23
Rot. Bonds6

About (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate

(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate (PubChem CID 42985324) has the molecular formula C21H18N4O3S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
PubChem CID42985324
Molecular FormulaC21H18N4O3S3
Molecular Weight470.60 g/mol
Exact Mass470.05
IUPAC Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
SMILESCC(=O)Nc1nc(COC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cs1
InChIInChI=1S/C21H18N4O3S3/c1-11-12(2)30-18-17(11)19(23-10-22-18)31-16-7-5-4-6-15(16)20(27)28-8-14-9-29-21(25-14)24-13(3)26/h4-7,9-10H,8H2,1-3H3,(H,24,25,26)
InChIKeyVSCQKBBUGWKAMW-UHFFFAOYSA-N
XLogP5.23
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42969414
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 17436509
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 35825658
[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 8851589
1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide
CID 35159611
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4844404
(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 2792063
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 29434910

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate (CID 42985324) is (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate is CC(=O)Nc1nc(COC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cs1.
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The InChIKey is VSCQKBBUGWKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S3/c1-11-12(2)30-18-17(11)19(23-10-22-18)31-16-7-5-4-6-15(16)20(27)28-8-14-9-29-21(25-14)24-13(3)26/h4-7,9-10H,8H2,1-3H3,(H,24,25,26).
What are the key properties of (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate has a molecular weight of 470.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate is sourced from PubChem (CID 42985324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).