3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C22H16F3N3O2S — CID 21264440

IUPAC3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCc2sccc2C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O2S/c23-22(24,25)30-15-4-1-13(2-5-15)20-16-8-10-31-19(16)7-9-28(20)21(29)14-3-6-17-18(11-14)27-12-26-17/h1-6,8,10-12,20H,7,9H2,(H,26,27)
InChIKeyPVBDHOPNJSJBRY-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.31
Rot. Bonds3

About 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 21264440) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID21264440
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCc2sccc2C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O2S/c23-22(24,25)30-15-4-1-13(2-5-15)20-16-8-10-31-19(16)7-9-28(20)21(29)14-3-6-17-18(11-14)27-12-26-17/h1-6,8,10-12,20H,7,9H2,(H,26,27)
InChIKeyPVBDHOPNJSJBRY-UHFFFAOYSA-N
XLogP5.31
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 21264440) is 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCc2sccc2C1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is PVBDHOPNJSJBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-15-4-1-13(2-5-15)20-16-8-10-31-19(16)7-9-28(20)21(29)14-3-6-17-18(11-14)27-12-26-17/h1-6,8,10-12,20H,7,9H2,(H,26,27).
What are the key properties of 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 443.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 21264440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).