methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid

C63H65NO8S — CID 161047569

IUPACmethane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid
SMILESC.C.O=C(CCCCc1ccc2ccccc2c1)Nc1ccsc1C(=O)O.O=C(O)/C=C/c1ccc2ccccc2c1.O=C(O)CCCCc1ccc2ccccc2c1.O=CCCc1ccc2ccccc2c1
InChIInChI=1S/C20H19NO3S.C15H16O2.C13H10O2.C13H12O.2CH4/c22-18(21-17-11-12-25-19(17)20(23)24)8-4-1-5-14-9-10-15-6-2-3-7-16(15)13-14;16-15(17)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12;14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10;14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11;;/h2-3,6-7,9-13H,1,4-5,8H2,(H,21,22)(H,23,24);2-3,6-7,9-11H,1,4-5,8H2,(H,16,17);1-9H,(H,14,15);1-2,5-10H,3-4H2;2*1H4/b;;8-6+;;;
InChIKeyUBRWPQIUESMTRZ-OOOIPEFPSA-N
MW996.28 g/mol
LogP15.77
Rot. Bonds17

About methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid

methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid (PubChem CID 161047569) has the molecular formula C63H65NO8S and a molecular weight of 996.28 g/mol. Its IUPAC name is methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Namemethane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid
PubChem CID161047569
Molecular FormulaC63H65NO8S
Molecular Weight996.28 g/mol
Exact Mass995.44
IUPAC Namemethane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid
SMILESC.C.O=C(CCCCc1ccc2ccccc2c1)Nc1ccsc1C(=O)O.O=C(O)/C=C/c1ccc2ccccc2c1.O=C(O)CCCCc1ccc2ccccc2c1.O=CCCc1ccc2ccccc2c1
InChIInChI=1S/C20H19NO3S.C15H16O2.C13H10O2.C13H12O.2CH4/c22-18(21-17-11-12-25-19(17)20(23)24)8-4-1-5-14-9-10-15-6-2-3-7-16(15)13-14;16-15(17)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12;14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10;14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11;;/h2-3,6-7,9-13H,1,4-5,8H2,(H,21,22)(H,23,24);2-3,6-7,9-11H,1,4-5,8H2,(H,16,17);1-9H,(H,14,15);1-2,5-10H,3-4H2;2*1H4/b;;8-6+;;;
InChIKeyUBRWPQIUESMTRZ-OOOIPEFPSA-N
XLogP15.77
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.28
LogP ≤ 515.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid with MolForge

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Related Compounds

3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid
CID 24765200
3-[5-(6-hydroxynaphthalen-2-yl)pentanoylamino]thiophene-2-carboxylic acid
CID 24765202
10-naphthalen-2-yldecanoic acid
CID 21478009
3-(4-naphthalen-2-ylbutanoylamino)pyridine-4-carboxylic acid
CID 71767585
7-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-7-oxoheptanoic acid
CID 23778466
(E)-5-naphthalen-2-ylpent-4-enoic acid
CID 10263103
2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid
CID 139665917
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
3-[3-(2-methylphenyl)propanoylamino]thiophene-2-carboxylic acid
CID 62367247
2-(3-naphthalen-2-ylprop-2-enoylamino)acetic acid
CID 175036011

Frequently Asked Questions

What is the IUPAC name of methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid?
The IUPAC name of methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid (CID 161047569) is methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid.
What is the SMILES notation for methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid?
The canonical SMILES for methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid is C.C.O=C(CCCCc1ccc2ccccc2c1)Nc1ccsc1C(=O)O.O=C(O)/C=C/c1ccc2ccccc2c1.O=C(O)CCCCc1ccc2ccccc2c1.O=CCCc1ccc2ccccc2c1.
What is the InChIKey of methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid?
The InChIKey is UBRWPQIUESMTRZ-OOOIPEFPSA-N. The full InChI is InChI=1S/C20H19NO3S.C15H16O2.C13H10O2.C13H12O.2CH4/c22-18(21-17-11-12-25-19(17)20(23)24)8-4-1-5-14-9-10-15-6-2-3-7-16(15)13-14;16-15(17)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12;14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10;14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11;;/h2-3,6-7,9-13H,1,4-5,8H2,(H,21,22)(H,23,24);2-3,6-7,9-11H,1,4-5,8H2,(H,16,17);1-9H,(H,14,15);1-2,5-10H,3-4H2;2*1H4/b;;8-6+;;;.
What are the key properties of methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid?
methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid has a molecular weight of 996.28 g/mol, XLogP of 15.77, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-naphthalen-2-ylpentanoic acid;3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid;3-naphthalen-2-ylpropanal;(E)-3-naphthalen-2-ylprop-2-enoic acid is sourced from PubChem (CID 161047569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).