tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate

C15H23BrN2O3S — CID 86956606

IUPACtert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)c1csc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23BrN2O3S/c1-9(2)11(18-14(20)21-15(3,4)5)7-17-13(19)10-6-12(16)22-8-10/h6,8-9,11H,7H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyONRIJXAKBGIIFM-UHFFFAOYSA-N
MW391.33 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate (PubChem CID 86956606) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate
PubChem CID86956606
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Nametert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)c1csc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23BrN2O3S/c1-9(2)11(18-14(20)21-15(3,4)5)7-17-13(19)10-6-12(16)22-8-10/h6,8-9,11H,7H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyONRIJXAKBGIIFM-UHFFFAOYSA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-oxoethyl)-5-bromo-N-methylthiophene-3-carboxamide
CID 43612157
5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylthiophene-3-carboxamide
CID 60739920
5-bromo-N-propylthiophene-3-carboxamide
CID 40012378
5-Bromo-N-methyl-N-(2-(methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 43424491
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-bromothiophene-3-carboxamide
CID 45809435
5-Bromo-N-(1-morpholinopropan-2-yl)thiophene-3-carboxamide
CID 45824597
tert-butyl N-[(2S)-1-(thiophene-3-carbonylamino)propan-2-yl]carbamate
CID 99842465
5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide
CID 104854924
5-bromo-N-(1-fluoropropan-2-yl)thiophene-3-carboxamide
CID 130643252
5-bromo-N-(3,3-difluorobutan-2-yl)thiophene-3-carboxamide
CID 130908916
N-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]-2-methylpropanamide
CID 40169773
Tert-butyl 4-[2-[(5-bromothiophene-3-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 45916505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate (CID 86956606) is tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate is CC(C)C(CNC(=O)c1csc(Br)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is ONRIJXAKBGIIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-9(2)11(18-14(20)21-15(3,4)5)7-17-13(19)10-6-12(16)22-8-10/h6,8-9,11H,7H2,1-5H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 391.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 86956606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).