1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone

C16H17N3OS2 — CID 7889173

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
SMILESCCn1c(C)cc(C(=O)CSc2ncnc3sccc23)c1C
InChIInChI=1S/C16H17N3OS2/c1-4-19-10(2)7-13(11(19)3)14(20)8-22-16-12-5-6-21-15(12)17-9-18-16/h5-7,9H,4,8H2,1-3H3
InChIKeySIYPMCGFQDBOSO-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.10
Rot. Bonds5

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 7889173) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
PubChem CID7889173
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
SMILESCCn1c(C)cc(C(=O)CSc2ncnc3sccc23)c1C
InChIInChI=1S/C16H17N3OS2/c1-4-19-10(2)7-13(11(19)3)14(20)8-22-16-12-5-6-21-15(12)17-9-18-16/h5-7,9H,4,8H2,1-3H3
InChIKeySIYPMCGFQDBOSO-UHFFFAOYSA-N
XLogP4.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 4596542
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736018
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 4856574
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 4879630
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 16507556
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 3440545
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24602131
N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]acetamide
CID 2620993
1-(3-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 8676106
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
CID 2614125
N-(5-methyl-1,2-oxazol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2406271
3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one
CID 17476712

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone (CID 7889173) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone is CCn1c(C)cc(C(=O)CSc2ncnc3sccc23)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is SIYPMCGFQDBOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-4-19-10(2)7-13(11(19)3)14(20)8-22-16-12-5-6-21-15(12)17-9-18-16/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 331.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 7889173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).