ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate

C18H20BrNO3S — CID 1106424

IUPACethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate
SMILESCCCc1sc(NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H20BrNO3S/c1-4-7-14-11(3)15(18(22)23-5-2)17(24-14)20-16(21)12-8-6-9-13(19)10-12/h6,8-10H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyRMSXQIUCYZJUTQ-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.20
Rot. Bonds6

About ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate

ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate (PubChem CID 1106424) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate
PubChem CID1106424
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Nameethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate
SMILESCCCc1sc(NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H20BrNO3S/c1-4-7-14-11(3)15(18(22)23-5-2)17(24-14)20-16(21)12-8-6-9-13(19)10-12/h6,8-10H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyRMSXQIUCYZJUTQ-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[[3-(dimethylamino)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902207
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062248
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid
CID 151025122
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
ethyl 2-[[2-(3-acetylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 9099450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate (CID 1106424) is ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate is CCCc1sc(NC(=O)c2cccc(Br)c2)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate?
The InChIKey is RMSXQIUCYZJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-4-7-14-11(3)15(18(22)23-5-2)17(24-14)20-16(21)12-8-6-9-13(19)10-12/h6,8-10H,4-5,7H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate?
ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate has a molecular weight of 410.33 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 1106424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).