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

C19H16Cl2N2OS2 — CID 170150168

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

1-[(4S)-2-chloro-4-[2-(2-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170150168) has the molecular formula C19H16Cl2N2OS2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-(2-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-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-(2-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170150168
• Molecular Formula: C19H16Cl2N2OS2
• Molecular Weight: 423.39 g/mol
• Exact Mass: 422.01
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-(2-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-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](c2ccsc2C2CC=CN=C2Cl)C1
• InChI: InChI=1S/C19H16Cl2N2OS2/c1-2-17(24)23-9-14(13-8-16(20)26-15(13)10-23)11-5-7-25-18(11)12-4-3-6-22-19(12)21/h2-3,5-8,12,14H,1,4,9-10H2/t12?,14-/m0/s1
• InChIKey: XJZRWRHRGJJVDT-PYMCNQPYSA-N
• XLogP: 5.76
• TPSA: 32.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.39
LogP ≤ 5	5.76
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-(2-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-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-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170150168) is 1-[(4S)-2-chloro-4-[2-(2-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-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-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-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-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-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](c2ccsc2C2CC=CN=C2Cl)C1.

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

The InChIKey is XJZRWRHRGJJVDT-PYMCNQPYSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS2/c1-2-17(24)23-9-14(13-8-16(20)26-15(13)10-23)11-5-7-25-18(11)12-4-3-6-22-19(12)21/h2-3,5-8,12,14H,1,4,9-10H2/t12?,14-/m0/s1.

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

1-[(4S)-2-chloro-4-[2-(2-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 423.39 g/mol, XLogP of 5.76, 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-chloro-3,4-dihydropyridin-3-yl)thiophen-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170150168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).