methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H20BrNO4S — CID 17073759

IUPACmethyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1Br
InChIInChI=1S/C19H20BrNO4S/c1-3-25-14-9-8-11(10-13(14)20)17(22)21-18-16(19(23)24-2)12-6-4-5-7-15(12)26-18/h8-10H,3-7H2,1-2H3,(H,21,22)
InChIKeyHATVLWXBYVDPHW-UHFFFAOYSA-N
MW438.34 g/mol
LogP4.83
Rot. Bonds5

About methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17073759) has the molecular formula C19H20BrNO4S and a molecular weight of 438.34 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17073759
Molecular FormulaC19H20BrNO4S
Molecular Weight438.34 g/mol
Exact Mass437.03
IUPAC Namemethyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1Br
InChIInChI=1S/C19H20BrNO4S/c1-3-25-14-9-8-11(10-13(14)20)17(22)21-18-16(19(23)24-2)12-6-4-5-7-15(12)26-18/h8-10H,3-7H2,1-2H3,(H,21,22)
InChIKeyHATVLWXBYVDPHW-UHFFFAOYSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17342999
ethyl 2-[(3-bromo-4-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4959464
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4959751
methyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19206262
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403
methyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17343372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17073759) is methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1Br.
What is the InChIKey of methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HATVLWXBYVDPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4S/c1-3-25-14-9-8-11(10-13(14)20)17(22)21-18-16(19(23)24-2)12-6-4-5-7-15(12)26-18/h8-10H,3-7H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 438.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17073759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).