methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate

C17H22N2O4S — CID 53106907

IUPACmethyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)NCCC(C)C)cc2c1OC
InChIInChI=1S/C17H22N2O4S/c1-10(2)7-8-18-17(21)19-11-5-6-13-12(9-11)14(22-3)15(24-13)16(20)23-4/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,21)
InChIKeyNLASBKMAKKFZEM-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.86
Rot. Bonds6

About methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate

methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate (PubChem CID 53106907) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
PubChem CID53106907
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)NCCC(C)C)cc2c1OC
InChIInChI=1S/C17H22N2O4S/c1-10(2)7-8-18-17(21)19-11-5-6-13-12(9-11)14(22-3)15(24-13)16(20)23-4/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,21)
InChIKeyNLASBKMAKKFZEM-UHFFFAOYSA-N
XLogP3.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106902
methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106895
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 53106911
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 46380869
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate
CID 53106857
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate (CID 53106907) is methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(NC(=O)NCCC(C)C)cc2c1OC.
What is the InChIKey of methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is NLASBKMAKKFZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-10(2)7-8-18-17(21)19-11-5-6-13-12(9-11)14(22-3)15(24-13)16(20)23-4/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,21).
What are the key properties of methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate?
methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53106907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).