acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide

C24H37BrN2O4S — CID 143154931

IUPACacetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
SMILESC#C.C/C=C(\C)Br.C=CCC(C)N(CCC)C(=O)C(O)C(O)C(=O)NCCc1cccs1
InChIInChI=1S/C18H28N2O4S.C4H7Br.C2H2/c1-4-7-13(3)20(11-5-2)18(24)16(22)15(21)17(23)19-10-9-14-8-6-12-25-14;1-3-4(2)5;1-2/h4,6,8,12-13,15-16,21-22H,1,5,7,9-11H2,2-3H3,(H,19,23);3H,1-2H3;1-2H/b;4-3+;
InChIKeyQSIIGCDOBWKMJT-ITDJAWRYSA-N
MW529.54 g/mol
LogP3.89
Rot. Bonds11

About acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide

acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide (PubChem CID 143154931) has the molecular formula C24H37BrN2O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide.

Molecular Properties

Compound Nameacetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
PubChem CID143154931
Molecular FormulaC24H37BrN2O4S
Molecular Weight529.54 g/mol
Exact Mass528.17
IUPAC Nameacetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
SMILESC#C.C/C=C(\C)Br.C=CCC(C)N(CCC)C(=O)C(O)C(O)C(=O)NCCc1cccs1
InChIInChI=1S/C18H28N2O4S.C4H7Br.C2H2/c1-4-7-13(3)20(11-5-2)18(24)16(22)15(21)17(23)19-10-9-14-8-6-12-25-14;1-3-4(2)5;1-2/h4,6,8,12-13,15-16,21-22H,1,5,7,9-11H2,2-3H3,(H,19,23);3H,1-2H3;1-2H/b;4-3+;
InChIKeyQSIIGCDOBWKMJT-ITDJAWRYSA-N
XLogP3.89
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
CID 143154745
N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane
CID 143154853
(2R,3R)-2,3-dihydroxy-N-methyl-N-(2-phenylethyl)-N'-(2-thiophen-2-ylethyl)butanediamide
CID 46230364
(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
CID 11682301
2-[ethyl(methyl)amino]-N-(2-thiophen-2-ylethyl)butanamide
CID 131916129
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
ethyl 2-(2-thiophen-2-ylethylcarbamoyloxy)propanoate
CID 13111463
1-(2-hydroxypentyl)-3-(2-thiophen-2-ylethyl)urea
CID 111120759
2-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-thiophen-2-ylethyl)acetamide
CID 115631915
2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)acetamide
CID 47207166
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 111750360

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
The IUPAC name of acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide (CID 143154931) is acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide.
What is the SMILES notation for acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
The canonical SMILES for acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide is C#C.C/C=C(\C)Br.C=CCC(C)N(CCC)C(=O)C(O)C(O)C(=O)NCCc1cccs1.
What is the InChIKey of acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
The InChIKey is QSIIGCDOBWKMJT-ITDJAWRYSA-N. The full InChI is InChI=1S/C18H28N2O4S.C4H7Br.C2H2/c1-4-7-13(3)20(11-5-2)18(24)16(22)15(21)17(23)19-10-9-14-8-6-12-25-14;1-3-4(2)5;1-2/h4,6,8,12-13,15-16,21-22H,1,5,7,9-11H2,2-3H3,(H,19,23);3H,1-2H3;1-2H/b;4-3+;.
What are the key properties of acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide has a molecular weight of 529.54 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide is sourced from PubChem (CID 143154931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).