5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine

C17H16N2S2 — CID 2963445

IUPAC5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(SCC=Cc3ccccc3)c2c1C
InChIInChI=1S/C17H16N2S2/c1-12-13(2)21-17-15(12)16(18-11-19-17)20-10-6-9-14-7-4-3-5-8-14/h3-9,11H,10H2,1-2H3
InChIKeyRISHOHRSHQPKMO-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.11
Rot. Bonds4

About 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine

5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine (PubChem CID 2963445) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine
PubChem CID2963445
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Name5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(SCC=Cc3ccccc3)c2c1C
InChIInChI=1S/C17H16N2S2/c1-12-13(2)21-17-15(12)16(18-11-19-17)20-10-6-9-14-7-4-3-5-8-14/h3-9,11H,10H2,1-2H3
InChIKeyRISHOHRSHQPKMO-UHFFFAOYSA-N
XLogP5.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
phenyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanesulfonate
CID 8521928
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-[(1R)-1-phenylethyl]acetamide
CID 2377719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
1-(2-chlorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 112839907
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 936504
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
CID 2679989
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 3360520
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487
4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7887421

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine (CID 2963445) is 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine is Cc1sc2ncnc(SCC=Cc3ccccc3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine?
The InChIKey is RISHOHRSHQPKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-12-13(2)21-17-15(12)16(18-11-19-17)20-10-6-9-14-7-4-3-5-8-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine has a molecular weight of 312.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-(3-phenylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2963445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).