2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate

C17H15N2O2S2- — CID 3471375

IUPAC2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCC(Sc1ncnc2scc(-c3ccc(C)cc3)c12)C(=O)[O-]
InChIInChI=1S/C17H16N2O2S2/c1-3-13(17(20)21)23-16-14-12(8-22-15(14)18-9-19-16)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,20,21)/p-1
InChIKeyCCRGYDQNVWXDNZ-UHFFFAOYSA-M
MW343.45 g/mol
LogP3.29
Rot. Bonds5

About 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate (PubChem CID 3471375) has the molecular formula C17H15N2O2S2- and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
PubChem CID3471375
Molecular FormulaC17H15N2O2S2-
Molecular Weight343.45 g/mol
Exact Mass343.06
IUPAC Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCC(Sc1ncnc2scc(-c3ccc(C)cc3)c12)C(=O)[O-]
InChIInChI=1S/C17H16N2O2S2/c1-3-13(17(20)21)23-16-14-12(8-22-15(14)18-9-19-16)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,20,21)/p-1
InChIKeyCCRGYDQNVWXDNZ-UHFFFAOYSA-M
XLogP3.29
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
CID 3471376
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
ethyl 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 44636139
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 3595661
2-methylpropyl 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 4070547
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
N-[4-(dimethylamino)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2218750
5-(4-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 2214638
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate (CID 3471375) is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate.
What is the SMILES notation for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The canonical SMILES for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate is CCC(Sc1ncnc2scc(-c3ccc(C)cc3)c12)C(=O)[O-].
What is the InChIKey of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The InChIKey is CCRGYDQNVWXDNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O2S2/c1-3-13(17(20)21)23-16-14-12(8-22-15(14)18-9-19-16)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate has a molecular weight of 343.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 3471375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).