tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

C30H31N5O3S — CID 118701005

IUPACtert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H31N5O3S/c1-30(2,3)38-29(37)32-25-17-10-21(27-7-6-18-39-27)19-26(25)31-28(36)20-8-11-22(12-9-20)33-34-23-13-15-24(16-14-23)35(4)5/h6-19H,1-5H3,(H,31,36)(H,32,37)/b34-33+
InChIKeyOSZWKBGJNWMSJC-JEIPZWNWSA-N
MW541.68 g/mol
LogP8.50
Rot. Bonds7

About tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 118701005) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID118701005
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Nametert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H31N5O3S/c1-30(2,3)38-29(37)32-25-17-10-21(27-7-6-18-39-27)19-26(25)31-28(36)20-8-11-22(12-9-20)33-34-23-13-15-24(16-14-23)35(4)5/h6-19H,1-5H3,(H,31,36)(H,32,37)/b34-33+
InChIKeyOSZWKBGJNWMSJC-JEIPZWNWSA-N
XLogP8.50
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59627341
tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
4-[[4-[2-(2-aminoethoxy)ethyl-methylamino]phenyl]diazenyl]-N-(2-amino-4-fluorophenyl)benzamide;4-[[4-[2-(2-aminoethoxy)ethyl-methylamino]phenyl]diazenyl]-N-(2-aminophenyl)benzamide;4-[[4-[2-(2-aminoethoxy)ethyl-methylamino]phenyl]diazenyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide;N-(2-amino-4-fluorophenyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide;molecular hydrogen
CID 161361590
3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 160993478
tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 66689381
tert-butyl N-[2-[[5-(methylsulfonimidoyl)-1-benzofuran-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 168792685
tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3H-benzimidazol-1-ium-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 170452237
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 118701005) is tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is CN(C)c1ccc(/N=N/c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is OSZWKBGJNWMSJC-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-30(2,3)38-29(37)32-25-17-10-21(27-7-6-18-39-27)19-26(25)31-28(36)20-8-11-22(12-9-20)33-34-23-13-15-24(16-14-23)35(4)5/h6-19H,1-5H3,(H,31,36)(H,32,37)/b34-33+.
What are the key properties of tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 541.68 g/mol, XLogP of 8.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 118701005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).