N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide

C25H22BrN3O4S — CID 91385443

IUPACN-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
SMILESO=C(NC(Cc1ccc(Br)cc1)C(=O)N1CCC2OCC(=O)C21)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C25H22BrN3O4S/c26-17-5-3-15(4-6-17)12-18(25(32)29-11-9-20-23(29)19(30)14-33-20)28-24(31)22-8-7-21(34-22)16-2-1-10-27-13-16/h1-8,10,13,18,20,23H,9,11-12,14H2,(H,28,31)
InChIKeyPGBGYXKWRQZTAJ-UHFFFAOYSA-N
MW540.44 g/mol
LogP3.48
Rot. Bonds6

About N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide

N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide (PubChem CID 91385443) has the molecular formula C25H22BrN3O4S and a molecular weight of 540.44 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
PubChem CID91385443
Molecular FormulaC25H22BrN3O4S
Molecular Weight540.44 g/mol
Exact Mass539.05
IUPAC NameN-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
SMILESO=C(NC(Cc1ccc(Br)cc1)C(=O)N1CCC2OCC(=O)C21)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C25H22BrN3O4S/c26-17-5-3-15(4-6-17)12-18(25(32)29-11-9-20-23(29)19(30)14-33-20)28-24(31)22-8-7-21(34-22)16-2-1-10-27-13-16/h1-8,10,13,18,20,23H,9,11-12,14H2,(H,28,31)
InChIKeyPGBGYXKWRQZTAJ-UHFFFAOYSA-N
XLogP3.48
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-phenylpropan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 91130262
N-[3-cyclopropyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 90703745
N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide
CID 90958791
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69049739
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69049366
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-4-pyridin-3-ylthiophene-2-carboxamide
CID 91054975
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 72563090
N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-pyridin-3-ylpropan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 91067292
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69050062
N-[3-(4-fluorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-6-phenylpyridine-3-carboxamide
CID 69051158
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-2-phenylacetamide
CID 69327933

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide (CID 91385443) is N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide is O=C(NC(Cc1ccc(Br)cc1)C(=O)N1CCC2OCC(=O)C21)c1ccc(-c2cccnc2)s1.
What is the InChIKey of N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is PGBGYXKWRQZTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O4S/c26-17-5-3-15(4-6-17)12-18(25(32)29-11-9-20-23(29)19(30)14-33-20)28-24(31)22-8-7-21(34-22)16-2-1-10-27-13-16/h1-8,10,13,18,20,23H,9,11-12,14H2,(H,28,31).
What are the key properties of N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide?
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 540.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 91385443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).