2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid

C23H35NO6S — CID 70163083

IUPAC2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
SMILESCCCCCCCCCCC#Cc1cc(C(O)C(N)CO)cs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H31NO2S.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-16(15-23-17)19(22)18(20)14-21;5-3(6)1-2-4(7)8/h13,15,18-19,21-22H,2-10,14,20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQWWKCTDRLDEODF-BTJKTKAUSA-N
MW453.60 g/mol
LogP3.70
Rot. Bonds13

About 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid

2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid (PubChem CID 70163083) has the molecular formula C23H35NO6S and a molecular weight of 453.60 g/mol. Its IUPAC name is 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
PubChem CID70163083
Molecular FormulaC23H35NO6S
Molecular Weight453.60 g/mol
Exact Mass453.22
IUPAC Name2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
SMILESCCCCCCCCCCC#Cc1cc(C(O)C(N)CO)cs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H31NO2S.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-16(15-23-17)19(22)18(20)14-21;5-3(6)1-2-4(7)8/h13,15,18-19,21-22H,2-10,14,20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQWWKCTDRLDEODF-BTJKTKAUSA-N
XLogP3.70
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
CID 18372965
2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol
CID 18373136
N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
(2R,3S)-2-aminooctadec-4-yne-1,3-diol
CID 14131081
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500
3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid
CID 54430904
but-2-enedioic acid;undecane
CID 157202832
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986526
2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 18373063
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid?
The IUPAC name of 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid (CID 70163083) is 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid is CCCCCCCCCCC#Cc1cc(C(O)C(N)CO)cs1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid?
The InChIKey is QWWKCTDRLDEODF-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H31NO2S.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-16(15-23-17)19(22)18(20)14-21;5-3(6)1-2-4(7)8/h13,15,18-19,21-22H,2-10,14,20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid?
2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid has a molecular weight of 453.60 g/mol, XLogP of 3.70, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70163083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).