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

C21H15ClF3NOS — CID 2739401

IUPAC(4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NOS/c22-16-7-3-14(4-8-16)20(27)26-11-9-18-17(10-12-28-18)19(26)13-1-5-15(6-2-13)21(23,24)25/h1-8,10,12,19H,9,11H2
InChIKeyCWEZGURFZHADHC-UHFFFAOYSA-N
MW421.87 g/mol
LogP6.21
Rot. Bonds2

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

(4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 2739401) has the molecular formula C21H15ClF3NOS and a molecular weight of 421.87 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID2739401
Molecular FormulaC21H15ClF3NOS
Molecular Weight421.87 g/mol
Exact Mass421.05
IUPAC Name(4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NOS/c22-16-7-3-14(4-8-16)20(27)26-11-9-18-17(10-12-28-18)19(26)13-1-5-15(6-2-13)21(23,24)25/h1-8,10,12,19H,9,11H2
InChIKeyCWEZGURFZHADHC-UHFFFAOYSA-N
XLogP6.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.87
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 2739401) is (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is CWEZGURFZHADHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NOS/c22-16-7-3-14(4-8-16)20(27)26-11-9-18-17(10-12-28-18)19(26)13-1-5-15(6-2-13)21(23,24)25/h1-8,10,12,19H,9,11H2.
What are the key properties of (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
(4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 421.87 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 2739401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).