1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C19H21N3OS2 — CID 2434491

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C
InChIInChI=1S/C19H21N3OS2/c1-6-7-22-11(2)8-15(13(22)4)16(23)9-24-18-17-12(3)14(5)25-19(17)21-10-20-18/h6,8,10H,1,7,9H2,2-5H3
InChIKeyIPUHLFOLWYRHNW-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.89
Rot. Bonds6

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2434491) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID2434491
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C
InChIInChI=1S/C19H21N3OS2/c1-6-7-22-11(2)8-15(13(22)4)16(23)9-24-18-17-12(3)14(5)25-19(17)21-10-20-18/h6,8,10H,1,7,9H2,2-5H3
InChIKeyIPUHLFOLWYRHNW-UHFFFAOYSA-N
XLogP4.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 3440545
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212246
1-(2,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2416044
3-benzyl-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2124688
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2132719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8910760
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1187956
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889173
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4819848

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2434491) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is C=CCn1c(C)cc(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is IPUHLFOLWYRHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-6-7-22-11(2)8-15(13(22)4)16(23)9-24-18-17-12(3)14(5)25-19(17)21-10-20-18/h6,8,10H,1,7,9H2,2-5H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 371.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2434491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).