1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea

C28H26N4O4S2 — CID 70688497

IUPAC1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(-c3nccs3)ccc1O2
InChIInChI=1S/C28H26N4O4S2/c1-2-29-27(35)31-25-23(18-5-3-4-6-22(18)38-25)26(34)32-12-9-28(10-13-32)16-20(33)19-15-17(7-8-21(19)36-28)24-30-11-14-37-24/h3-8,11,14-15H,2,9-10,12-13,16H2,1H3,(H2,29,31,35)
InChIKeyALEMCKGLVFNHOW-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.81
Rot. Bonds4

About 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 70688497) has the molecular formula C28H26N4O4S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID70688497
Molecular FormulaC28H26N4O4S2
Molecular Weight546.67 g/mol
Exact Mass546.14
IUPAC Name1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(-c3nccs3)ccc1O2
InChIInChI=1S/C28H26N4O4S2/c1-2-29-27(35)31-25-23(18-5-3-4-6-22(18)38-25)26(34)32-12-9-28(10-13-32)16-20(33)19-15-17(7-8-21(19)36-28)24-30-11-14-37-24/h3-8,11,14-15H,2,9-10,12-13,16H2,1H3,(H2,29,31,35)
InChIKeyALEMCKGLVFNHOW-UHFFFAOYSA-N
XLogP5.81
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea (CID 70688497) is 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(-c3nccs3)ccc1O2.
What is the InChIKey of 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is ALEMCKGLVFNHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S2/c1-2-29-27(35)31-25-23(18-5-3-4-6-22(18)38-25)26(34)32-12-9-28(10-13-32)16-20(33)19-15-17(7-8-21(19)36-28)24-30-11-14-37-24/h3-8,11,14-15H,2,9-10,12-13,16H2,1H3,(H2,29,31,35).
What are the key properties of 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 546.67 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-oxo-6-(1,3-thiazol-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 70688497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).