N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide

C25H22Cl2N2O4S — CID 91214431

IUPACN-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC12CCCC1OCC2=O)c1cc2ccccc2s1
InChIInChI=1S/C25H22Cl2N2O4S/c26-16-8-7-14(10-17(16)27)11-18(23(31)29-25-9-3-6-22(25)33-13-21(25)30)28-24(32)20-12-15-4-1-2-5-19(15)34-20/h1-2,4-5,7-8,10,12,18,22H,3,6,9,11,13H2,(H,28,32)(H,29,31)
InChIKeyDYQWSMUDTDGDTK-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.56
Rot. Bonds6

About N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide

N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 91214431) has the molecular formula C25H22Cl2N2O4S and a molecular weight of 517.43 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID91214431
Molecular FormulaC25H22Cl2N2O4S
Molecular Weight517.43 g/mol
Exact Mass516.07
IUPAC NameN-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC12CCCC1OCC2=O)c1cc2ccccc2s1
InChIInChI=1S/C25H22Cl2N2O4S/c26-16-8-7-14(10-17(16)27)11-18(23(31)29-25-9-3-6-22(25)33-13-21(25)30)28-24(32)20-12-15-4-1-2-5-19(15)34-20/h1-2,4-5,7-8,10,12,18,22H,3,6,9,11,13H2,(H,28,32)(H,29,31)
InChIKeyDYQWSMUDTDGDTK-UHFFFAOYSA-N
XLogP4.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide
CID 91027622
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 91031307
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-4-imidazol-1-ylbenzamide
CID 22288864
N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 91009458
N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 91121264
N-[3-(3-hydroxyphenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 91596185
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]furan-3-carboxamide
CID 90912947
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
CID 145343826
N-[(2S)-1-amino-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199386
N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
CID 146362892
N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625948

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide (CID 91214431) is N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide is O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC12CCCC1OCC2=O)c1cc2ccccc2s1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DYQWSMUDTDGDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4S/c26-16-8-7-14(10-17(16)27)11-18(23(31)29-25-9-3-6-22(25)33-13-21(25)30)28-24(32)20-12-15-4-1-2-5-19(15)34-20/h1-2,4-5,7-8,10,12,18,22H,3,6,9,11,13H2,(H,28,32)(H,29,31).
What are the key properties of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide?
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 517.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91214431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).