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

C21H18ClN3OS — CID 166675638

IUPAC1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cc(C)ncn2)C1
InChIInChI=1S/C21H18ClN3OS/c1-3-21(26)25-10-17(16-9-20(22)27-19(16)11-25)14-6-4-5-7-15(14)18-8-13(2)23-12-24-18/h3-9,12,17H,1,10-11H2,2H3/t17-/m1/s1
InChIKeyBMRCFOFNMFMJEZ-QGZVFWFLSA-N
MW395.92 g/mol
LogP4.83
Rot. Bonds3

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

1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 166675638) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-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-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID166675638
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cc(C)ncn2)C1
InChIInChI=1S/C21H18ClN3OS/c1-3-21(26)25-10-17(16-9-20(22)27-19(16)11-25)14-6-4-5-7-15(14)18-8-13(2)23-12-24-18/h3-9,12,17H,1,10-11H2,2H3/t17-/m1/s1
InChIKeyBMRCFOFNMFMJEZ-QGZVFWFLSA-N
XLogP4.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-methylpyrimidin-4-yl)phenyl]-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-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 166675638) is 1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-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-(6-methylpyrimidin-4-yl)phenyl]-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-(6-methylpyrimidin-4-yl)phenyl]-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](c2ccccc2-c2cc(C)ncn2)C1.
What is the InChIKey of 1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is BMRCFOFNMFMJEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-3-21(26)25-10-17(16-9-20(22)27-19(16)11-25)14-6-4-5-7-15(14)18-8-13(2)23-12-24-18/h3-9,12,17H,1,10-11H2,2H3/t17-/m1/s1.
What are the key properties of 1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 395.92 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 166675638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).