(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C24H25NO5S — CID 98307730

IUPAC(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C24H25NO5S/c1-12-4-6-14(7-5-12)17-13(2)31-22(20(17)24(29)30-3)25-21(26)18-15-8-10-16(11-9-15)19(18)23(27)28/h4-8,10,15-16,18-19H,9,11H2,1-3H3,(H,25,26)(H,27,28)/t15-,16-,18-,19-/m0/s1
InChIKeyLLGMNZJAUKGBDU-CAMMJAKZSA-N
MW439.53 g/mol
LogP4.67
Rot. Bonds5

About (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98307730) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98307730
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C24H25NO5S/c1-12-4-6-14(7-5-12)17-13(2)31-22(20(17)24(29)30-3)25-21(26)18-15-8-10-16(11-9-15)19(18)23(27)28/h4-8,10,15-16,18-19H,9,11H2,1-3H3,(H,25,26)(H,27,28)/t15-,16-,18-,19-/m0/s1
InChIKeyLLGMNZJAUKGBDU-CAMMJAKZSA-N
XLogP4.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
(1R,2R,3S,4R)-3-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721114
(1R,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299701
(1R,2S,3S,4R)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088116
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 840176
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706229
(1R,2R,3R,4R)-3-[(5-ethyl-3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720694
(2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44631857
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11895894
(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51705795

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98307730) is (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is LLGMNZJAUKGBDU-CAMMJAKZSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-12-4-6-14(7-5-12)17-13(2)31-22(20(17)24(29)30-3)25-21(26)18-15-8-10-16(11-9-15)19(18)23(27)28/h4-8,10,15-16,18-19H,9,11H2,1-3H3,(H,25,26)(H,27,28)/t15-,16-,18-,19-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 439.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98307730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).