1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea

C19H23F3N4O4S2 — CID 25028176

IUPAC1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C19H23F3N4O4S2/c1-2-23-18(28)24-16-15(13-5-3-4-6-14(13)31-16)17(27)25-8-10-26(11-9-25)32(29,30)12-7-19(20,21)22/h3-6H,2,7-12H2,1H3,(H2,23,24,28)
InChIKeyKGWNTEYKKQHQFR-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.08
Rot. Bonds6

About 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 25028176) has the molecular formula C19H23F3N4O4S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID25028176
Molecular FormulaC19H23F3N4O4S2
Molecular Weight492.55 g/mol
Exact Mass492.11
IUPAC Name1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C19H23F3N4O4S2/c1-2-23-18(28)24-16-15(13-5-3-4-6-14(13)31-16)17(27)25-8-10-26(11-9-25)32(29,30)12-7-19(20,21)22/h3-6H,2,7-12H2,1H3,(H2,23,24,28)
InChIKeyKGWNTEYKKQHQFR-UHFFFAOYSA-N
XLogP3.08
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 25028176) is 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is KGWNTEYKKQHQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O4S2/c1-2-23-18(28)24-16-15(13-5-3-4-6-14(13)31-16)17(27)25-8-10-26(11-9-25)32(29,30)12-7-19(20,21)22/h3-6H,2,7-12H2,1H3,(H2,23,24,28).
What are the key properties of 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 492.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 25028176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).