(1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C20H21FN6S2 — CID 31540184

IUPAC(1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCCc1cc2c(Sc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1
InChIInChI=1S/C20H21FN6S2/c1-5-15-10-16-18(28-15)22-11-23-19(16)29-20-25-24-17(12(2)26(3)4)27(20)14-8-6-13(21)7-9-14/h6-12H,5H2,1-4H3/t12-/m1/s1
InChIKeyBLSCGGLSYKVSBL-GFCCVEGCSA-N
MW428.56 g/mol
LogP4.75
Rot. Bonds6

About (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

(1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 31540184) has the molecular formula C20H21FN6S2 and a molecular weight of 428.56 g/mol. Its IUPAC name is (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID31540184
Molecular FormulaC20H21FN6S2
Molecular Weight428.56 g/mol
Exact Mass428.13
IUPAC Name(1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCCc1cc2c(Sc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1
InChIInChI=1S/C20H21FN6S2/c1-5-15-10-16-18(28-15)22-11-23-19(16)29-20-25-24-17(12(2)26(3)4)27(20)14-8-6-13(21)7-9-14/h6-12H,5H2,1-4H3/t12-/m1/s1
InChIKeyBLSCGGLSYKVSBL-GFCCVEGCSA-N
XLogP4.75
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 133408324
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7256979
(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249517
6-ethyl-N-(4-fluorophenyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 46362735
4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 24567054

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 31540184) is (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is CCc1cc2c(Sc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1.
What is the InChIKey of (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is BLSCGGLSYKVSBL-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21FN6S2/c1-5-15-10-16-18(28-15)22-11-23-19(16)29-20-25-24-17(12(2)26(3)4)27(20)14-8-6-13(21)7-9-14/h6-12H,5H2,1-4H3/t12-/m1/s1.
What are the key properties of (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
(1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 428.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 31540184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).