N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide

C25H18ClF3N2O5S2 — CID 131983996

About N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide

N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide (PubChem CID 131983996) has the molecular formula C25H18ClF3N2O5S2 and a molecular weight of 583.01 g/mol. Its IUPAC name is N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
• PubChem CID: 131983996
• Molecular Formula: C25H18ClF3N2O5S2
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.03
• IUPAC Name: N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
• SMILES: CS(=O)(=O)C1CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(C(F)(F)F)cc5)c4)cc3cc21
• InChI: InChI=1S/C25H18ClF3N2O5S2/c1-38(33,34)21-6-7-35-18-12-19-13(8-17(18)21)9-20(37-19)24(32)30-15-10-22(26)31-23(11-15)36-16-4-2-14(3-5-16)25(27,28)29/h2-5,8-12,21H,6-7H2,1H3,(H,30,31,32)
• InChIKey: SCJYDDLDZMWUQY-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?

The IUPAC name of N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide (CID 131983996) is N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide.

What is the SMILES notation for N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?

The canonical SMILES for N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide is CS(=O)(=O)C1CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(C(F)(F)F)cc5)c4)cc3cc21.

What is the InChIKey of N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?

The InChIKey is SCJYDDLDZMWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O5S2/c1-38(33,34)21-6-7-35-18-12-19-13(8-17(18)21)9-20(37-19)24(32)30-15-10-22(26)31-23(11-15)36-16-4-2-14(3-5-16)25(27,28)29/h2-5,8-12,21H,6-7H2,1H3,(H,30,31,32).

What are the key properties of N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?

N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide has a molecular weight of 583.01 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-[4-(trifluoromethyl)phenoxy]-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide is sourced from PubChem (CID 131983996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).