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

C24H39NO4S — CID 19424755

IUPACtert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
SMILESCCCCCCCCCCC#Cc1ccc(C(O)(CCO)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C24H39NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(30-20)24(28,18-19-26)25-22(27)29-23(2,3)4/h16-17,26,28H,5-13,18-19H2,1-4H3,(H,25,27)
InChIKeyVCJINZAMIGYDHH-UHFFFAOYSA-N
MW437.65 g/mol
LogP5.68
Rot. Bonds12

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

tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate (PubChem CID 19424755) has the molecular formula C24H39NO4S and a molecular weight of 437.65 g/mol. Its IUPAC name is tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
PubChem CID19424755
Molecular FormulaC24H39NO4S
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Nametert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
SMILESCCCCCCCCCCC#Cc1ccc(C(O)(CCO)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C24H39NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(30-20)24(28,18-19-26)25-22(27)29-23(2,3)4/h16-17,26,28H,5-13,18-19H2,1-4H3,(H,25,27)
InChIKeyVCJINZAMIGYDHH-UHFFFAOYSA-N
XLogP5.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.68
H-Bond Donors ≤ 53
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

tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate
CID 22407196
1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 19424748
N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
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
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
tert-butyl N-(4-methylnonan-4-yl)carbamate
CID 130223651
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
CID 166437697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate (CID 19424755) is tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate is CCCCCCCCCCC#Cc1ccc(C(O)(CCO)NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate?
The InChIKey is VCJINZAMIGYDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(30-20)24(28,18-19-26)25-22(27)29-23(2,3)4/h16-17,26,28H,5-13,18-19H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate?
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate has a molecular weight of 437.65 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 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]carbamate is sourced from PubChem (CID 19424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).