4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine

C18H14F2N4S2 — CID 24562093

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCc2nccn2C(F)F)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C18H14F2N4S2/c1-11-22-16(25-10-15-21-7-8-24(15)18(19)20)13-9-14(26-17(13)23-11)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3
InChIKeyMHUMJQSCJYDLDI-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.55
Rot. Bonds5

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine

4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 24562093) has the molecular formula C18H14F2N4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
PubChem CID24562093
Molecular FormulaC18H14F2N4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCc2nccn2C(F)F)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C18H14F2N4S2/c1-11-22-16(25-10-15-21-7-8-24(15)18(19)20)13-9-14(26-17(13)23-11)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3
InChIKeyMHUMJQSCJYDLDI-UHFFFAOYSA-N
XLogP5.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine (CID 24562093) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine is Cc1nc(SCc2nccn2C(F)F)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is MHUMJQSCJYDLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4S2/c1-11-22-16(25-10-15-21-7-8-24(15)18(19)20)13-9-14(26-17(13)23-11)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3.
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 388.47 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 24562093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).