methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C28H29BrN2O4S — CID 4188345

IUPACmethyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C28H29BrN2O4S/c1-28(2,3)16-13-14-19-22(15-16)36-26(31-24(32)17-9-5-7-11-20(17)29)23(19)25(33)30-21-12-8-6-10-18(21)27(34)35-4/h5-12,16H,13-15H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyXPVMKOYRODFGJE-UHFFFAOYSA-N
MW569.52 g/mol
LogP6.95
Rot. Bonds5

About methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 4188345) has the molecular formula C28H29BrN2O4S and a molecular weight of 569.52 g/mol. Its IUPAC name is methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
PubChem CID4188345
Molecular FormulaC28H29BrN2O4S
Molecular Weight569.52 g/mol
Exact Mass568.10
IUPAC Namemethyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C28H29BrN2O4S/c1-28(2,3)16-13-14-19-22(15-16)36-26(31-24(32)17-9-5-7-11-20(17)29)23(19)25(33)30-21-12-8-6-10-18(21)27(34)35-4/h5-12,16H,13-15H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyXPVMKOYRODFGJE-UHFFFAOYSA-N
XLogP6.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.52
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4607272
methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4662437
methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3528104
N-benzyl-2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4256180
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183968
methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3739085
methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3362127
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4138252
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4231248
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
methyl 2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682344
2-bromo-N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3633732

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 4188345) is methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The InChIKey is XPVMKOYRODFGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O4S/c1-28(2,3)16-13-14-19-22(15-16)36-26(31-24(32)17-9-5-7-11-20(17)29)23(19)25(33)30-21-12-8-6-10-18(21)27(34)35-4/h5-12,16H,13-15H2,1-4H3,(H,30,33)(H,31,32).
What are the key properties of methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 569.52 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 4188345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).