N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide

C21H18BrNO2S — CID 3165977

IUPACN-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc(C)c(C)c2C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H18BrNO2S/c1-12-5-4-6-16(11-12)20(25)23-21-18(13(2)14(3)26-21)19(24)15-7-9-17(22)10-8-15/h4-11H,1-3H3,(H,23,25)
InChIKeyUYAMWHCOHOOQRX-UHFFFAOYSA-N
MW428.35 g/mol
LogP5.92
Rot. Bonds4

About N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide

N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide (PubChem CID 3165977) has the molecular formula C21H18BrNO2S and a molecular weight of 428.35 g/mol. Its IUPAC name is N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide
PubChem CID3165977
Molecular FormulaC21H18BrNO2S
Molecular Weight428.35 g/mol
Exact Mass427.02
IUPAC NameN-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc(C)c(C)c2C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H18BrNO2S/c1-12-5-4-6-16(11-12)20(25)23-21-18(13(2)14(3)26-21)19(24)15-7-9-17(22)10-8-15/h4-11H,1-3H3,(H,23,25)
InChIKeyUYAMWHCOHOOQRX-UHFFFAOYSA-N
XLogP5.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 3165980
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857
N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]-2-fluorobenzamide
CID 1374953
2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 81289030
4,5-dimethyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxylic acid
CID 16773867
N,4,5-trimethyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxamide
CID 7520924
N,4,5-trimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 7520874
N,4,5-trimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 7520896
N-[4,5-dimethyl-3-(4-phenylbenzoyl)thiophen-2-yl]acetamide
CID 10970141
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 571260
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7287220
2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide?
The IUPAC name of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide (CID 3165977) is N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc(C)c(C)c2C(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide?
The InChIKey is UYAMWHCOHOOQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2S/c1-12-5-4-6-16(11-12)20(25)23-21-18(13(2)14(3)26-21)19(24)15-7-9-17(22)10-8-15/h4-11H,1-3H3,(H,23,25).
What are the key properties of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide?
N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide has a molecular weight of 428.35 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide is sourced from PubChem (CID 3165977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).