1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea

C21H15Cl2F4N3O3S2 — CID 166719526

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea (PubChem CID 166719526) has the molecular formula C21H15Cl2F4N3O3S2 and a molecular weight of 568.40 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea
• PubChem CID: 166719526
• Molecular Formula: C21H15Cl2F4N3O3S2
• Molecular Weight: 568.40 g/mol
• Exact Mass: 566.99
• IUPAC Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea
• SMILES: O=C(NC/C(F)=C1\CCC2=C1C(c1ccc(C(F)(F)F)cc1)N=C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C21H15Cl2F4N3O3S2/c22-14-7-16(34-19(14)23)35(32,33)30-20(31)29-9-15(24)13-6-3-11-8-28-18(17(11)13)10-1-4-12(5-2-10)21(25,26)27/h1-2,4-5,7-8,18H,3,6,9H2,(H2,29,30,31)/b15-13-
• InChIKey: CBTMGXIKMJCVCC-SQFISAMPSA-N
• XLogP: 6.20
• TPSA: 87.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.40
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea?

The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea (CID 166719526) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea.

What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea?

The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea is O=C(NC/C(F)=C1\CCC2=C1C(c1ccc(C(F)(F)F)cc1)N=C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea?

The InChIKey is CBTMGXIKMJCVCC-SQFISAMPSA-N. The full InChI is InChI=1S/C21H15Cl2F4N3O3S2/c22-14-7-16(34-19(14)23)35(32,33)30-20(31)29-9-15(24)13-6-3-11-8-28-18(17(11)13)10-1-4-12(5-2-10)21(25,26)27/h1-2,4-5,7-8,18H,3,6,9H2,(H2,29,30,31)/b15-13-.

What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea?

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea has a molecular weight of 568.40 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[c]pyrrol-4-ylidene]ethyl]urea is sourced from PubChem (CID 166719526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).