1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C26H20FN3OS2 — CID 2383941

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H20FN3OS2/c1-16-12-21(17(2)30(16)20-10-8-19(27)9-11-20)23(31)14-32-25-22-13-24(18-6-4-3-5-7-18)33-26(22)29-15-28-25/h3-13,15H,14H2,1-2H3
InChIKeyOZNVNPGYDNUZSN-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.88
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2383941) has the molecular formula C26H20FN3OS2 and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID2383941
Molecular FormulaC26H20FN3OS2
Molecular Weight473.60 g/mol
Exact Mass473.10
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H20FN3OS2/c1-16-12-21(17(2)30(16)20-10-8-19(27)9-11-20)23(31)14-32-25-22-13-24(18-6-4-3-5-7-18)33-26(22)29-15-28-25/h3-13,15H,14H2,1-2H3
InChIKeyOZNVNPGYDNUZSN-UHFFFAOYSA-N
XLogP6.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.88
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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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 16541521
2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162676425
N-(3-fluoro-4-methylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7906126
2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one
CID 4665758
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1228650
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 4809970
4-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
CID 7674132
N-(tert-butylcarbamoyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4811737
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanethioamide
CID 39158958
N-benzyl-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2090541
4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
CID 16541507

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2383941) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1cc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is OZNVNPGYDNUZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3OS2/c1-16-12-21(17(2)30(16)20-10-8-19(27)9-11-20)23(31)14-32-25-22-13-24(18-6-4-3-5-7-18)33-26(22)29-15-28-25/h3-13,15H,14H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 473.60 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).