methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate

C19H17NO3S — CID 3388604

IUPACmethyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H17NO3S/c1-11-8-9-13(10-12(11)2)18(21)20-16-14-6-4-5-7-15(14)24-17(16)19(22)23-3/h4-10H,1-3H3,(H,20,21)
InChIKeyJNLLESCNHZYBBP-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.56
Rot. Bonds3

About methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 3388604) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID3388604
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H17NO3S/c1-11-8-9-13(10-12(11)2)18(21)20-16-14-6-4-5-7-15(14)24-17(16)19(22)23-3/h4-10H,1-3H3,(H,20,21)
InChIKeyJNLLESCNHZYBBP-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 4-methyl-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 8565364
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305
methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 3679748
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 106112483
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 16833634

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 3388604) is methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is JNLLESCNHZYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-11-8-9-13(10-12(11)2)18(21)20-16-14-6-4-5-7-15(14)24-17(16)19(22)23-3/h4-10H,1-3H3,(H,20,21).
What are the key properties of methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3388604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).