1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C21H14F2N2O2S2 — CID 1228650

IUPAC1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2sc(-c3ccccc3)cc12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H14F2N2O2S2/c22-21(23)27-15-8-6-13(7-9-15)17(26)11-28-19-16-10-18(14-4-2-1-3-5-14)29-20(16)25-12-24-19/h1-10,12,21H,11H2
InChIKeyKALLSMPKSFMJAM-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.93
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1228650) has the molecular formula C21H14F2N2O2S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1228650
Molecular FormulaC21H14F2N2O2S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2sc(-c3ccccc3)cc12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H14F2N2O2S2/c22-21(23)27-15-8-6-13(7-9-15)17(26)11-28-19-16-10-18(14-4-2-1-3-5-14)29-20(16)25-12-24-19/h1-10,12,21H,11H2
InChIKeyKALLSMPKSFMJAM-UHFFFAOYSA-N
XLogP5.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanethioamide
CID 39158958
1-[4-(difluoromethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34245392
N-(tert-butylcarbamoyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4811737
4-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
CID 7674132
2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162676425
N-benzyl-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2090541
2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 18137836
N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 16541521
4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
CID 112783394
methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 725204
N-(3-fluoro-4-methylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7906126
(2R)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558288

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1228650) is 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is O=C(CSc1ncnc2sc(-c3ccccc3)cc12)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is KALLSMPKSFMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O2S2/c22-21(23)27-15-8-6-13(7-9-15)17(26)11-28-19-16-10-18(14-4-2-1-3-5-14)29-20(16)25-12-24-19/h1-10,12,21H,11H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 428.49 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1228650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).