N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

C25H22BrN3O3S2 — CID 83272752

IUPACN-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NC(=O)c3cccs3)c2)C1=O
InChIInChI=1S/C25H22BrN3O3S2/c1-15(2)14-29-24(31)21(27-17-10-8-16(26)9-11-17)22(25(29)32)34-19-6-3-5-18(13-19)28-23(30)20-7-4-12-33-20/h3-13,15,27H,14H2,1-2H3,(H,28,30)
InChIKeyUYSTZEFMKVWMCG-UHFFFAOYSA-N
MW556.51 g/mol
LogP6.20
Rot. Bonds8

About N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 83272752) has the molecular formula C25H22BrN3O3S2 and a molecular weight of 556.51 g/mol. Its IUPAC name is N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID83272752
Molecular FormulaC25H22BrN3O3S2
Molecular Weight556.51 g/mol
Exact Mass555.03
IUPAC NameN-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NC(=O)c3cccs3)c2)C1=O
InChIInChI=1S/C25H22BrN3O3S2/c1-15(2)14-29-24(31)21(27-17-10-8-16(26)9-11-17)22(25(29)32)34-19-6-3-5-18(13-19)28-23(30)20-7-4-12-33-20/h3-13,15,27H,14H2,1-2H3,(H,28,30)
InChIKeyUYSTZEFMKVWMCG-UHFFFAOYSA-N
XLogP6.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272770
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83278874
N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83272756
N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83275169
N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83278839
2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275175
N-[3-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 83277694
N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83272790
N-[4-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277866
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83278841
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide
CID 83278337
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906207

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 83272752) is N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is CC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NC(=O)c3cccs3)c2)C1=O.
What is the InChIKey of N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is UYSTZEFMKVWMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3S2/c1-15(2)14-29-24(31)21(27-17-10-8-16(26)9-11-17)22(25(29)32)34-19-6-3-5-18(13-19)28-23(30)20-7-4-12-33-20/h3-13,15,27H,14H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 83272752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).