4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide

C19H22BrNO2S — CID 134843497

IUPAC4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N(C(C)C)C(C)C)c(Br)c2)s1
InChIInChI=1S/C19H22BrNO2S/c1-11(2)21(12(3)4)19(23)15-7-6-14(10-16(15)20)18-9-8-17(24-18)13(5)22/h6-12H,1-5H3
InChIKeyXRAVLCMKZNUNCE-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.64
Rot. Bonds5

About 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide

4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide (PubChem CID 134843497) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide
PubChem CID134843497
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC Name4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N(C(C)C)C(C)C)c(Br)c2)s1
InChIInChI=1S/C19H22BrNO2S/c1-11(2)21(12(3)4)19(23)15-7-6-14(10-16(15)20)18-9-8-17(24-18)13(5)22/h6-12H,1-5H3
InChIKeyXRAVLCMKZNUNCE-UHFFFAOYSA-N
XLogP5.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide (CID 134843497) is 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide is CC(=O)c1ccc(-c2ccc(C(=O)N(C(C)C)C(C)C)c(Br)c2)s1.
What is the InChIKey of 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide?
The InChIKey is XRAVLCMKZNUNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2S/c1-11(2)21(12(3)4)19(23)15-7-6-14(10-16(15)20)18-9-8-17(24-18)13(5)22/h6-12H,1-5H3.
What are the key properties of 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide?
4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide has a molecular weight of 408.36 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetylthiophen-2-yl)-2-bromo-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 134843497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).