1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C18H15N3O2S3 — CID 7212154

IUPAC1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCc3nc4ccccc4s3)c2c1C
InChIInChI=1S/C18H15N3O2S3/c1-10-11(2)25-18-16(10)17(19-9-20-18)24-8-15(22)23-7-14-21-12-5-3-4-6-13(12)26-14/h3-6,9H,7-8H2,1-2H3
InChIKeyNVNMUCBDDDSWSN-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.75
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7212154) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7212154
Molecular FormulaC18H15N3O2S3
Molecular Weight401.54 g/mol
Exact Mass401.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCc3nc4ccccc4s3)c2c1C
InChIInChI=1S/C18H15N3O2S3/c1-10-11(2)25-18-16(10)17(19-9-20-18)24-8-15(22)23-7-14-21-12-5-3-4-6-13(12)26-14/h3-6,9H,7-8H2,1-2H3
InChIKeyNVNMUCBDDDSWSN-UHFFFAOYSA-N
XLogP4.75
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide
CID 28578031
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212323
1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352525
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212246
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212253
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
1-(2,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2416044

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7212154) is 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1sc2ncnc(SCC(=O)OCc3nc4ccccc4s3)c2c1C.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is NVNMUCBDDDSWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c1-10-11(2)25-18-16(10)17(19-9-20-18)24-8-15(22)23-7-14-21-12-5-3-4-6-13(12)26-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 401.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7212154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).