1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H22FN5O2S2 — CID 24606695

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCc2sccc2C1
InChIInChI=1S/C21H22FN5O2S2/c22-16-2-1-3-17(12-16)27-20(25-7-9-29-10-8-25)23-24-21(27)31-14-19(28)26-6-4-18-15(13-26)5-11-30-18/h1-3,5,11-12H,4,6-10,13-14H2
InChIKeyQKHVASPPWSXQQZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.98
Rot. Bonds5

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24606695) has the molecular formula C21H22FN5O2S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID24606695
Molecular FormulaC21H22FN5O2S2
Molecular Weight459.57 g/mol
Exact Mass459.12
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCc2sccc2C1
InChIInChI=1S/C21H22FN5O2S2/c22-16-2-1-3-17(12-16)27-20(25-7-9-29-10-8-25)23-24-21(27)31-14-19(28)26-6-4-18-15(13-26)5-11-30-18/h1-3,5,11-12H,4,6-10,13-14H2
InChIKeyQKHVASPPWSXQQZ-UHFFFAOYSA-N
XLogP2.98
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40972786
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24606703
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 26024525
5-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613550
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55540873
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17435566
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 46827047
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone
CID 17471944
4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 46691876

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24606695) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCc2sccc2C1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QKHVASPPWSXQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S2/c22-16-2-1-3-17(12-16)27-20(25-7-9-29-10-8-25)23-24-21(27)31-14-19(28)26-6-4-18-15(13-26)5-11-30-18/h1-3,5,11-12H,4,6-10,13-14H2.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 459.57 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24606695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).