tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate

C91H117BrN4O12S3 — CID 160573832

IUPACtert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3C=O)c(C(=O)OC(C)(C)C)c2C1.CC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CO)c(C(=O)OC(C)(C)C)c2C1.COC(=O)c1cc(N2CCCC2)ccc1-c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2.COC(=O)c1cc(N2CCCC2)ccc1Br
InChIInChI=1S/C27H35NO4S.C26H35NO3S.C26H33NO3S.C12H14BrNO2/c1-26(2,3)32-25(30)22-20-16-27(4,5)12-11-21(20)33-23(22)18-10-9-17(28-13-7-8-14-28)15-19(18)24(29)31-6;2*1-25(2,3)30-24(29)22-20-15-26(4,5)11-10-21(20)31-23(22)19-9-8-18(14-17(19)16-28)27-12-6-7-13-27;1-16-12(15)10-8-9(4-5-11(10)13)14-6-2-3-7-14/h9-10,15H,7-8,11-14,16H2,1-6H3;8-9,14,28H,6-7,10-13,15-16H2,1-5H3;8-9,14,16H,6-7,10-13,15H2,1-5H3;4-5,8H,2-3,6-7H2,1H3
InChIKeyRAWSJYYLSCDHJJ-UHFFFAOYSA-N
MW1635.06 g/mol
LogP21.38
Rot. Bonds14

About tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate

tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate (PubChem CID 160573832) has the molecular formula C91H117BrN4O12S3 and a molecular weight of 1635.06 g/mol. Its IUPAC name is tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate
PubChem CID160573832
Molecular FormulaC91H117BrN4O12S3
Molecular Weight1635.06 g/mol
Exact Mass1632.70
IUPAC Nametert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3C=O)c(C(=O)OC(C)(C)C)c2C1.CC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CO)c(C(=O)OC(C)(C)C)c2C1.COC(=O)c1cc(N2CCCC2)ccc1-c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2.COC(=O)c1cc(N2CCCC2)ccc1Br
InChIInChI=1S/C27H35NO4S.C26H35NO3S.C26H33NO3S.C12H14BrNO2/c1-26(2,3)32-25(30)22-20-16-27(4,5)12-11-21(20)33-23(22)18-10-9-17(28-13-7-8-14-28)15-19(18)24(29)31-6;2*1-25(2,3)30-24(29)22-20-15-26(4,5)11-10-21(20)31-23(22)19-9-8-18(14-17(19)16-28)27-12-6-7-13-27;1-16-12(15)10-8-9(4-5-11(10)13)14-6-2-3-7-14/h9-10,15H,7-8,11-14,16H2,1-6H3;8-9,14,28H,6-7,10-13,15-16H2,1-5H3;8-9,14,16H,6-7,10-13,15H2,1-5H3;4-5,8H,2-3,6-7H2,1H3
InChIKeyRAWSJYYLSCDHJJ-UHFFFAOYSA-N
XLogP21.38
TPSA181.76 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001635.06
LogP ≤ 521.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130398667
tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439
1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240361
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031631
tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate
CID 130239629
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol
CID 145031494
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
CID 171069862
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate?
The IUPAC name of tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate (CID 160573832) is tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate?
The canonical SMILES for tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate is CC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3C=O)c(C(=O)OC(C)(C)C)c2C1.CC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CO)c(C(=O)OC(C)(C)C)c2C1.COC(=O)c1cc(N2CCCC2)ccc1-c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2.COC(=O)c1cc(N2CCCC2)ccc1Br.
What is the InChIKey of tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate?
The InChIKey is RAWSJYYLSCDHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S.C26H35NO3S.C26H33NO3S.C12H14BrNO2/c1-26(2,3)32-25(30)22-20-16-27(4,5)12-11-21(20)33-23(22)18-10-9-17(28-13-7-8-14-28)15-19(18)24(29)31-6;2*1-25(2,3)30-24(29)22-20-15-26(4,5)11-10-21(20)31-23(22)19-9-8-18(14-17(19)16-28)27-12-6-7-13-27;1-16-12(15)10-8-9(4-5-11(10)13)14-6-2-3-7-14/h9-10,15H,7-8,11-14,16H2,1-6H3;8-9,14,28H,6-7,10-13,15-16H2,1-5H3;8-9,14,16H,6-7,10-13,15H2,1-5H3;4-5,8H,2-3,6-7H2,1H3.
What are the key properties of tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate?
tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate has a molecular weight of 1635.06 g/mol, XLogP of 21.38, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 160573832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).