1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C16H13ClFNOS — CID 155140655

IUPAC1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2F)C1
InChIInChI=1S/C16H13ClFNOS/c1-2-16(20)19-8-12(10-5-3-4-6-13(10)18)11-7-15(17)21-14(11)9-19/h2-7,12H,1,8-9H2/t12-/m1/s1
InChIKeyPDOXZVSIHNJHDS-GFCCVEGCSA-N
MW321.80 g/mol
LogP4.20
Rot. Bonds2

About 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 155140655) has the molecular formula C16H13ClFNOS and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID155140655
Molecular FormulaC16H13ClFNOS
Molecular Weight321.80 g/mol
Exact Mass321.04
IUPAC Name1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2F)C1
InChIInChI=1S/C16H13ClFNOS/c1-2-16(20)19-8-12(10-5-3-4-6-13(10)18)11-7-15(17)21-14(11)9-19/h2-7,12H,1,8-9H2/t12-/m1/s1
InChIKeyPDOXZVSIHNJHDS-GFCCVEGCSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 155140655) is 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2F)C1.
What is the InChIKey of 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is PDOXZVSIHNJHDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H13ClFNOS/c1-2-16(20)19-8-12(10-5-3-4-6-13(10)18)11-7-15(17)21-14(11)9-19/h2-7,12H,1,8-9H2/t12-/m1/s1.
What are the key properties of 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 321.80 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155140655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).