(Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C25H36N2O3S — CID 88674753

IUPAC(Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOc1ccc(NC(=S)NC(C)CC2C3CCC(C3)C2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C25H36N2O3S/c1-17(26-25(31)27-20-11-13-21(30-2)14-12-20)15-23-19-10-9-18(16-19)22(23)7-5-3-4-6-8-24(28)29/h3,5,11-14,17-19,22-23H,4,6-10,15-16H2,1-2H3,(H,28,29)(H2,26,27,31)/b5-3-
InChIKeyWIUMSDZJEGCYCI-HYXAFXHYSA-N
MW444.64 g/mol
LogP5.62
Rot. Bonds11

About (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 88674753) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID88674753
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name(Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOc1ccc(NC(=S)NC(C)CC2C3CCC(C3)C2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C25H36N2O3S/c1-17(26-25(31)27-20-11-13-21(30-2)14-12-20)15-23-19-10-9-18(16-19)22(23)7-5-3-4-6-8-24(28)29/h3,5,11-14,17-19,22-23H,4,6-10,15-16H2,1-2H3,(H,28,29)(H2,26,27,31)/b5-3-
InChIKeyWIUMSDZJEGCYCI-HYXAFXHYSA-N
XLogP5.62
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
CID 140523075
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
(1S,2R,4R,5S)-N-(4-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98237630
7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54531769
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100580489

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 88674753) is (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is COc1ccc(NC(=S)NC(C)CC2C3CCC(C3)C2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is WIUMSDZJEGCYCI-HYXAFXHYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-17(26-25(31)27-20-11-13-21(30-2)14-12-20)15-23-19-10-9-18(16-19)22(23)7-5-3-4-6-8-24(28)29/h3,5,11-14,17-19,22-23H,4,6-10,15-16H2,1-2H3,(H,28,29)(H2,26,27,31)/b5-3-.
What are the key properties of (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 444.64 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 88674753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).