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

C22H20ClN3OS — CID 169069585

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

1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 169069585) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 169069585
• Molecular Formula: C22H20ClN3OS
• Molecular Weight: 409.94 g/mol
• Exact Mass: 409.10
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2c(C)ncnc2C)C1
• InChI: InChI=1S/C22H20ClN3OS/c1-4-21(27)26-10-18(17-9-20(23)28-19(17)11-26)15-7-5-6-8-16(15)22-13(2)24-12-25-14(22)3/h4-9,12,18H,1,10-11H2,2-3H3/t18-/m0/s1
• InChIKey: VPZJKNBERQYDPR-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.94
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-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-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 169069585) is 1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-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-(4,6-dimethylpyrimidin-5-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-(4,6-dimethylpyrimidin-5-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-c2c(C)ncnc2C)C1.

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

The InChIKey is VPZJKNBERQYDPR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-4-21(27)26-10-18(17-9-20(23)28-19(17)11-26)15-7-5-6-8-16(15)22-13(2)24-12-25-14(22)3/h4-9,12,18H,1,10-11H2,2-3H3/t18-/m0/s1.

What are the key properties of 1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-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-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169069585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).