2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride

C73H107BClN3O12S2 — CID 158994264

IUPAC2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)CCc2sc(-c3ccc(OCCCCN)cc3)c(C(=O)O)c2C1.CCCCCC(=O)c1c(-c2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2.Cl
InChIInChI=1S/C31H45NO4S.C21H34BNO5.C21H27NO3S.ClH/c1-7-8-9-12-25(33)27-24-21-31(5,6)18-17-26(24)37-28(27)22-13-15-23(16-14-22)35-20-11-10-19-32-29(34)36-30(2,3)4;1-19(2,3)26-18(24)23-14-8-9-15-25-17-12-10-16(11-13-17)22-27-20(4,5)21(6,7)28-22;1-21(2)10-9-17-16(13-21)18(20(23)24)19(26-17)14-5-7-15(8-6-14)25-12-4-3-11-22;/h13-16H,7-12,17-21H2,1-6H3,(H,32,34);10-13H,8-9,14-15H2,1-7H3,(H,23,24);5-8H,3-4,9-13,22H2,1-2H3,(H,23,24);1H
InChIKeyDCBWEEPCLAXBGO-UHFFFAOYSA-N
MW1329.07 g/mol
LogP17.21
Rot. Bonds26

About 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride

2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride (PubChem CID 158994264) has the molecular formula C73H107BClN3O12S2 and a molecular weight of 1329.07 g/mol. Its IUPAC name is 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride
PubChem CID158994264
Molecular FormulaC73H107BClN3O12S2
Molecular Weight1329.07 g/mol
Exact Mass1327.71
IUPAC Name2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)CCc2sc(-c3ccc(OCCCCN)cc3)c(C(=O)O)c2C1.CCCCCC(=O)c1c(-c2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2.Cl
InChIInChI=1S/C31H45NO4S.C21H34BNO5.C21H27NO3S.ClH/c1-7-8-9-12-25(33)27-24-21-31(5,6)18-17-26(24)37-28(27)22-13-15-23(16-14-22)35-20-11-10-19-32-29(34)36-30(2,3)4;1-19(2,3)26-18(24)23-14-8-9-15-25-17-12-10-16(11-13-17)22-27-20(4,5)21(6,7)28-22;1-21(2)10-9-17-16(13-21)18(20(23)24)19(26-17)14-5-7-15(8-6-14)25-12-4-3-11-22;/h13-16H,7-12,17-21H2,1-6H3,(H,32,34);10-13H,8-9,14-15H2,1-7H3,(H,23,24);5-8H,3-4,9-13,22H2,1-2H3,(H,23,24);1H
InChIKeyDCBWEEPCLAXBGO-UHFFFAOYSA-N
XLogP17.21
TPSA203.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.07
LogP ≤ 517.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719862
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
CID 149301534
tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 172851682
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67296391
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride?
The IUPAC name of 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride (CID 158994264) is 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride.
What is the SMILES notation for 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride?
The canonical SMILES for 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)CCc2sc(-c3ccc(OCCCCN)cc3)c(C(=O)O)c2C1.CCCCCC(=O)c1c(-c2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2.Cl.
What is the InChIKey of 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride?
The InChIKey is DCBWEEPCLAXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO4S.C21H34BNO5.C21H27NO3S.ClH/c1-7-8-9-12-25(33)27-24-21-31(5,6)18-17-26(24)37-28(27)22-13-15-23(16-14-22)35-20-11-10-19-32-29(34)36-30(2,3)4;1-19(2,3)26-18(24)23-14-8-9-15-25-17-12-10-16(11-13-17)22-27-20(4,5)21(6,7)28-22;1-21(2)10-9-17-16(13-21)18(20(23)24)19(26-17)14-5-7-15(8-6-14)25-12-4-3-11-22;/h13-16H,7-12,17-21H2,1-6H3,(H,32,34);10-13H,8-9,14-15H2,1-7H3,(H,23,24);5-8H,3-4,9-13,22H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride?
2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride has a molecular weight of 1329.07 g/mol, XLogP of 17.21, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;tert-butyl N-[4-[4-(3-hexanoyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]butyl]carbamate;tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate;hydrochloride is sourced from PubChem (CID 158994264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).