tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C24H27N3O4S — CID 170184542

IUPACtert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(C#CC3CC3)ccc2N)cc1
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)31-23(29)27-32(4,30)19-12-10-18(11-13-19)22(28)26-21-15-17(9-14-20(21)25)8-7-16-5-6-16/h9-16H,5-6,25H2,1-4H3,(H,26,28)
InChIKeyPTZQINBUPWAEDA-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 170184542) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID170184542
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nametert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(C#CC3CC3)ccc2N)cc1
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)31-23(29)27-32(4,30)19-12-10-18(11-13-19)22(28)26-21-15-17(9-14-20(21)25)8-7-16-5-6-16/h9-16H,5-6,25H2,1-4H3,(H,26,28)
InChIKeyPTZQINBUPWAEDA-UHFFFAOYSA-N
XLogP4.67
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792458
tert-butyl N-[4-(5-acetylthiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792400
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(N-ethyl-S-methylsulfonimidoyl)benzamide
CID 168792625
4-(2-cyclopropylethynyl)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 53384867
tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 11484209
4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 58111637
N-(2-amino-5-methylphenyl)-4-methylsulfanylbenzamide
CID 112557228
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(cyclopropylsulfonimidoyl)benzamide
CID 168792549
tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate
CID 156565766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 170184542) is tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(C#CC3CC3)ccc2N)cc1.
What is the InChIKey of tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is PTZQINBUPWAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-24(2,3)31-23(29)27-32(4,30)19-12-10-18(11-13-19)22(28)26-21-15-17(9-14-20(21)25)8-7-16-5-6-16/h9-16H,5-6,25H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 453.56 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 170184542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).