tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate

C25H41NO4S — CID 22407196

IUPACtert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate
SMILESCCCCCCCCCCC#Cc1ccc(C(O)(CCO)N(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C25H41NO4S/c1-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(31-21)25(29,19-20-27)26(5)23(28)30-24(2,3)4/h17-18,27,29H,6-14,19-20H2,1-5H3
InChIKeyRWJILFXXJWLJGD-UHFFFAOYSA-N
MW451.67 g/mol
LogP6.02
Rot. Bonds12

About tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate

tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate (PubChem CID 22407196) has the molecular formula C25H41NO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate
PubChem CID22407196
Molecular FormulaC25H41NO4S
Molecular Weight451.67 g/mol
Exact Mass451.28
IUPAC Nametert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate
SMILESCCCCCCCCCCC#Cc1ccc(C(O)(CCO)N(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C25H41NO4S/c1-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(31-21)25(29,19-20-27)26(5)23(28)30-24(2,3)4/h17-18,27,29H,6-14,19-20H2,1-5H3
InChIKeyRWJILFXXJWLJGD-UHFFFAOYSA-N
XLogP6.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 19424748
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
CID 19424755
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
CID 18372965
5-undec-1-ynylthiophene-2-carbaldehyde
CID 18373132
tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate
CID 10783620
N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960348
tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate
CID 140564951
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
CID 134414296
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate (CID 22407196) is tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate is CCCCCCCCCCC#Cc1ccc(C(O)(CCO)N(C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate?
The InChIKey is RWJILFXXJWLJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4S/c1-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(31-21)25(29,19-20-27)26(5)23(28)30-24(2,3)4/h17-18,27,29H,6-14,19-20H2,1-5H3.
What are the key properties of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate?
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate has a molecular weight of 451.67 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 22407196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).