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

C25H26ClN3OS — CID 170150126

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

1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170150126) has the molecular formula C25H26ClN3OS and a molecular weight of 452.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170150126
• Molecular Formula: C25H26ClN3OS
• Molecular Weight: 452.02 g/mol
• Exact Mass: 451.15
• IUPAC Name: 1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2C(c2ccccc2-c2cn(C)nc2C(C)C2CC2)C1
• InChI: InChI=1S/C25H26ClN3OS/c1-4-24(30)29-13-20(19-11-23(26)31-22(19)14-29)17-7-5-6-8-18(17)21-12-28(3)27-25(21)15(2)16-9-10-16/h4-8,11-12,15-16,20H,1,9-10,13-14H2,2-3H3
• InChIKey: UBJLBYTXNCPUNK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.02
LogP ≤ 5	5.98
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-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170150126) is 1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-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-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-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)cc2C(c2ccccc2-c2cn(C)nc2C(C)C2CC2)C1.

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

The InChIKey is UBJLBYTXNCPUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3OS/c1-4-24(30)29-13-20(19-11-23(26)31-22(19)14-29)17-7-5-6-8-18(17)21-12-28(3)27-25(21)15(2)16-9-10-16/h4-8,11-12,15-16,20H,1,9-10,13-14H2,2-3H3.

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

1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 452.02 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[2-[3-(1-cyclopropylethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170150126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).