1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C21H19N3OS2 — CID 2942668

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)c2ccsc2n1
InChIInChI=1S/C21H19N3OS2/c1-13-11-18(14(2)24(13)16-7-5-4-6-8-16)19(25)12-27-21-17-9-10-26-20(17)22-15(3)23-21/h4-11H,12H2,1-3H3
InChIKeyDGVGDYQNDNTZQF-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.38
Rot. Bonds5

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2942668) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID2942668
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)c2ccsc2n1
InChIInChI=1S/C21H19N3OS2/c1-13-11-18(14(2)24(13)16-7-5-4-6-8-16)19(25)12-27-21-17-9-10-26-20(17)22-15(3)23-21/h4-11H,12H2,1-3H3
InChIKeyDGVGDYQNDNTZQF-UHFFFAOYSA-N
XLogP5.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2942668) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)c2ccsc2n1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is DGVGDYQNDNTZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-13-11-18(14(2)24(13)16-7-5-4-6-8-16)19(25)12-27-21-17-9-10-26-20(17)22-15(3)23-21/h4-11H,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 393.54 g/mol, XLogP of 5.38, 5 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-phenylpyrrol-3-yl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2942668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).