methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H26BrNO3S — CID 4074556

IUPACmethyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)OC)C1
InChIInChI=1S/C22H26BrNO3S/c1-5-22(2,3)14-8-11-16-17(12-14)28-20(18(16)21(26)27-4)24-19(25)13-6-9-15(23)10-7-13/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H,24,25)
InChIKeyIMCAXQHVYKBMSS-UHFFFAOYSA-N
MW464.43 g/mol
LogP6.09
Rot. Bonds5

About methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4074556) has the molecular formula C22H26BrNO3S and a molecular weight of 464.43 g/mol. Its IUPAC name is methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4074556
Molecular FormulaC22H26BrNO3S
Molecular Weight464.43 g/mol
Exact Mass463.08
IUPAC Namemethyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)OC)C1
InChIInChI=1S/C22H26BrNO3S/c1-5-22(2,3)14-8-11-16-17(12-14)28-20(18(16)21(26)27-4)24-19(25)13-6-9-15(23)10-7-13/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H,24,25)
InChIKeyIMCAXQHVYKBMSS-UHFFFAOYSA-N
XLogP6.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40732923
methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5184313
methyl 2-[[6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5070836
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
methyl 2-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188665
methyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5183448
2-[(4-bromobenzoyl)amino]-6-tert-butyl-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4996492
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
(6R)-2-[(3,4-dimethoxybenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27526841
methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40733088
methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4524904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4074556) is methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IMCAXQHVYKBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3S/c1-5-22(2,3)14-8-11-16-17(12-14)28-20(18(16)21(26)27-4)24-19(25)13-6-9-15(23)10-7-13/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 464.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4074556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).