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

C24H20ClN3OS — CID 166675765

About 1-[(4S)-2-chloro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 166675765) has the molecular formula C24H20ClN3OS and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 166675765
• Molecular Formula: C24H20ClN3OS
• Molecular Weight: 433.96 g/mol
• Exact Mass: 433.10
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-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-c2cnc3c(ccn3C)c2)C1
• InChI: InChI=1S/C24H20ClN3OS/c1-3-23(29)28-13-20(19-11-22(25)30-21(19)14-28)18-7-5-4-6-17(18)16-10-15-8-9-27(2)24(15)26-12-16/h3-12,20H,1,13-14H2,2H3/t20-/m0/s1
• InChIKey: FUAUJEBYOALECG-FQEVSTJZSA-N
• XLogP: 5.62
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.96
LogP ≤ 5	5.62
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-(1-methylpyrrolo[2,3-b]pyridin-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 166675765) is 1-[(4S)-2-chloro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-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-(1-methylpyrrolo[2,3-b]pyridin-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-(1-methylpyrrolo[2,3-b]pyridin-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-c2cnc3c(ccn3C)c2)C1.

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

The InChIKey is FUAUJEBYOALECG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20ClN3OS/c1-3-23(29)28-13-20(19-11-22(25)30-21(19)14-28)18-7-5-4-6-17(18)16-10-15-8-9-27(2)24(15)26-12-16/h3-12,20H,1,13-14H2,2H3/t20-/m0/s1.

What are the key properties of 1-[(4S)-2-chloro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 433.96 g/mol, XLogP of 5.62, 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-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 166675765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).