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

C15H11N2O2S2- — CID 2384231

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)[O-])c2c1C
InChIInChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)/p-1
InChIKeyTZPXEPYUAQIFRO-UHFFFAOYSA-M
MW315.40 g/mol
LogP2.82
Rot. Bonds3

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

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate (PubChem CID 2384231) has the molecular formula C15H11N2O2S2- and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
PubChem CID2384231
Molecular FormulaC15H11N2O2S2-
Molecular Weight315.40 g/mol
Exact Mass315.03
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)[O-])c2c1C
InChIInChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)/p-1
InChIKeyTZPXEPYUAQIFRO-UHFFFAOYSA-M
XLogP2.82
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 8851589
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4844404
1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide
CID 35159611
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)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 17436509
N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4261085
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42985324
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42969414
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966247
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 35435666

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate (CID 2384231) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate is Cc1sc2ncnc(Sc3ccccc3C(=O)[O-])c2c1C.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The InChIKey is TZPXEPYUAQIFRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)/p-1.
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate has a molecular weight of 315.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate is sourced from PubChem (CID 2384231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).