tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

C24H25BrN2O3S — CID 154433126

IUPACtert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CCBr)cc1
InChIInChI=1S/C24H25BrN2O3S/c1-24(2,3)30-23(29)27-19-11-10-18(21-5-4-14-31-21)15-20(19)26-22(28)17-8-6-16(7-9-17)12-13-25/h4-11,14-15H,12-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyVGBOXOGGHZBSCM-UHFFFAOYSA-N
MW501.45 g/mol
LogP6.95
Rot. Bonds6

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

tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 154433126) has the molecular formula C24H25BrN2O3S and a molecular weight of 501.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID154433126
Molecular FormulaC24H25BrN2O3S
Molecular Weight501.45 g/mol
Exact Mass500.08
IUPAC Nametert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CCBr)cc1
InChIInChI=1S/C24H25BrN2O3S/c1-24(2,3)30-23(29)27-19-11-10-18(21-5-4-14-31-21)15-20(19)26-22(28)17-8-6-16(7-9-17)12-13-25/h4-11,14-15H,12-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyVGBOXOGGHZBSCM-UHFFFAOYSA-N
XLogP6.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005
tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
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-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
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
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-oxo-5-trimethylsilylpentyl)benzamide
CID 58283988
tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 154433126) is tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CCBr)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is VGBOXOGGHZBSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3S/c1-24(2,3)30-23(29)27-19-11-10-18(21-5-4-14-31-21)15-20(19)26-22(28)17-8-6-16(7-9-17)12-13-25/h4-11,14-15H,12-13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 501.45 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 154433126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).