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

C16H16N2O3S3 — CID 8521928

IUPACphenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate
SMILESCc1sc2ncnc(SCCS(=O)(=O)Oc3ccccc3)c2c1C
InChIInChI=1S/C16H16N2O3S3/c1-11-12(2)23-16-14(11)15(17-10-18-16)22-8-9-24(19,20)21-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyAWWPFYPZDVWETK-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.81
Rot. Bonds6

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

phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate (PubChem CID 8521928) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate.

Molecular Properties

Compound Namephenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate
PubChem CID8521928
Molecular FormulaC16H16N2O3S3
Molecular Weight380.52 g/mol
Exact Mass380.03
IUPAC Namephenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate
SMILESCc1sc2ncnc(SCCS(=O)(=O)Oc3ccccc3)c2c1C
InChIInChI=1S/C16H16N2O3S3/c1-11-12(2)23-16-14(11)15(17-10-18-16)22-8-9-24(19,20)21-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyAWWPFYPZDVWETK-UHFFFAOYSA-N
XLogP3.81
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione
CID 1190211
5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine
CID 2963445
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487
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
N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide
CID 5238223
3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 42983658
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 39158939
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 3360520

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate?
The IUPAC name of phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate (CID 8521928) is phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate.
What is the SMILES notation for phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate?
The canonical SMILES for phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate is Cc1sc2ncnc(SCCS(=O)(=O)Oc3ccccc3)c2c1C.
What is the InChIKey of phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate?
The InChIKey is AWWPFYPZDVWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c1-11-12(2)23-16-14(11)15(17-10-18-16)22-8-9-24(19,20)21-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate?
phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate has a molecular weight of 380.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate is sourced from PubChem (CID 8521928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).