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

C22H20ClN3OS — CID 166675650

IUPAC1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-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)nc(C)n2)C1
InChIInChI=1S/C22H20ClN3OS/c1-4-22(27)26-11-18(17-10-21(23)28-20(17)12-26)15-7-5-6-8-16(15)19-9-13(2)24-14(3)25-19/h4-10,18H,1,11-12H2,2-3H3/t18-/m0/s1
InChIKeyNSPFOUMSSNHXEM-SFHVURJKSA-N
MW409.94 g/mol
LogP5.14
Rot. Bonds3

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

1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 166675650) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID166675650
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-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)nc(C)n2)C1
InChIInChI=1S/C22H20ClN3OS/c1-4-22(27)26-11-18(17-10-21(23)28-20(17)12-26)15-7-5-6-8-16(15)19-9-13(2)24-14(3)25-19/h4-10,18H,1,11-12H2,2-3H3/t18-/m0/s1
InChIKeyNSPFOUMSSNHXEM-SFHVURJKSA-N
XLogP5.14
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.14
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-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 166675650) is 1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-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-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-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)nc(C)n2)C1.
What is the InChIKey of 1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is NSPFOUMSSNHXEM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-4-22(27)26-11-18(17-10-21(23)28-20(17)12-26)15-7-5-6-8-16(15)19-9-13(2)24-14(3)25-19/h4-10,18H,1,11-12H2,2-3H3/t18-/m0/s1.
What are the key properties of 1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 409.94 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-chloro-4-[2-(2,6-dimethylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 166675650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).