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

C20H18ClN3OS — CID 166675630

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

1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 166675630) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 166675630
• Molecular Formula: C20H18ClN3OS
• Molecular Weight: 383.90 g/mol
• Exact Mass: 383.09
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-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-c2ccn(C)n2)C1
• InChI: InChI=1S/C20H18ClN3OS/c1-3-20(25)24-11-16(15-10-19(21)26-18(15)12-24)13-6-4-5-7-14(13)17-8-9-23(2)22-17/h3-10,16H,1,11-12H2,2H3/t16-/m1/s1
• InChIKey: ORMBWGMNQQFMES-MRXNPFEDSA-N
• XLogP: 4.46
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.90
LogP ≤ 5	4.46
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-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 166675630) is 1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-c2ccn(C)n2)C1.

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

The InChIKey is ORMBWGMNQQFMES-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-3-20(25)24-11-16(15-10-19(21)26-18(15)12-24)13-6-4-5-7-14(13)17-8-9-23(2)22-17/h3-10,16H,1,11-12H2,2H3/t16-/m1/s1.

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

1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 383.90 g/mol, XLogP of 4.46, 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-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 166675630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).