2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid

C24H19NO5S2 — CID 10814028

IUPAC2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCOc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIInChI=1S/C24H19NO5S2/c1-30-20-13-10-19(11-14-20)12-15-21-16-17-23(31-21)32(28,29)25-22(24(26)27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,13-14,16-17,22,25H,9H2,1H3,(H,26,27)
InChIKeyZSZSGGNFCMWYDF-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.33
Rot. Bonds6

About 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid

2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid (PubChem CID 10814028) has the molecular formula C24H19NO5S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
PubChem CID10814028
Molecular FormulaC24H19NO5S2
Molecular Weight465.55 g/mol
Exact Mass465.07
IUPAC Name2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCOc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIInChI=1S/C24H19NO5S2/c1-30-20-13-10-19(11-14-20)12-15-21-16-17-23(31-21)32(28,29)25-22(24(26)27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,13-14,16-17,22,25H,9H2,1H3,(H,26,27)
InChIKeyZSZSGGNFCMWYDF-UHFFFAOYSA-N
XLogP3.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 90260538
2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 15484680
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 11796352
[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25065705
N-[(1S)-1,4-diphenylbut-3-ynyl]-4-methoxybenzenesulfonamide
CID 134879610
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672
2-[(5-cyanothiophen-2-yl)sulfonylamino]pent-4-ynoic acid
CID 106265822
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 106265938
(2R)-2-[(5-cyanothiophen-2-yl)sulfonylamino]butanoic acid
CID 106265686
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,5,7-trideuterio-1H-indol-3-yl)propanoic acid
CID 46842874
N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide
CID 141071321
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 46842800

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid (CID 10814028) is 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid is COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1.
What is the InChIKey of 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The InChIKey is ZSZSGGNFCMWYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S2/c1-30-20-13-10-19(11-14-20)12-15-21-16-17-23(31-21)32(28,29)25-22(24(26)27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,13-14,16-17,22,25H,9H2,1H3,(H,26,27).
What are the key properties of 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid?
2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid has a molecular weight of 465.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 10814028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).