5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide

C21H19BrN2O3S — CID 1323704

IUPAC5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br
InChIInChI=1S/C21H19BrN2O3S/c1-12-17(10-13-6-4-3-5-7-13)28-21(18(12)19(23)25)24-20(26)14-8-9-16(27-2)15(22)11-14/h3-9,11H,10H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyONFAONVESOVVCM-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.77
Rot. Bonds6

About 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide

5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 1323704) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
PubChem CID1323704
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC Name5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br
InChIInChI=1S/C21H19BrN2O3S/c1-12-17(10-13-6-4-3-5-7-13)28-21(18(12)19(23)25)24-20(26)14-8-9-16(27-2)15(22)11-14/h3-9,11H,10H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyONFAONVESOVVCM-UHFFFAOYSA-N
XLogP4.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4956070
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 3418422
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
CID 1016213
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 841038
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
5-benzyl-2-[(5-bromo-2-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 17350440
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
5-benzyl-2-[[2-(3,4-diethoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1293810

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide (CID 1323704) is 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide is COc1ccc(C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br.
What is the InChIKey of 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is ONFAONVESOVVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-12-17(10-13-6-4-3-5-7-13)28-21(18(12)19(23)25)24-20(26)14-8-9-16(27-2)15(22)11-14/h3-9,11H,10H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 1323704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).