(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C22H27NO5S — CID 98300835

IUPAC(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)c2C(=O)OC)C1
InChIInChI=1S/C22H27NO5S/c1-3-11-4-9-14-15(10-11)29-20(18(14)22(27)28-2)23-19(24)16-12-5-7-13(8-6-12)17(16)21(25)26/h5,7,11-13,16-17H,3-4,6,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13-,16-,17-/m0/s1
InChIKeyFPUNATGJXAZBLG-HLNSEHPISA-N
MW417.53 g/mol
LogP3.90
Rot. Bonds5

About (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98300835) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98300835
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)c2C(=O)OC)C1
InChIInChI=1S/C22H27NO5S/c1-3-11-4-9-14-15(10-11)29-20(18(14)22(27)28-2)23-19(24)16-12-5-7-13(8-6-12)17(16)21(25)26/h5,7,11-13,16-17H,3-4,6,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13-,16-,17-/m0/s1
InChIKeyFPUNATGJXAZBLG-HLNSEHPISA-N
XLogP3.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716863
(1R,2S,3S,4R)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298677
(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,2S,3R,4R)-3-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98336848
methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
methyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5113019
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116
(1R,2S,3R,4S)-3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11906855
methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644432
methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4517664

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98300835) is (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)c2C(=O)OC)C1.
What is the InChIKey of (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is FPUNATGJXAZBLG-HLNSEHPISA-N. The full InChI is InChI=1S/C22H27NO5S/c1-3-11-4-9-14-15(10-11)29-20(18(14)22(27)28-2)23-19(24)16-12-5-7-13(8-6-12)17(16)21(25)26/h5,7,11-13,16-17H,3-4,6,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13-,16-,17-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 417.53 g/mol, XLogP of 3.90, 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-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98300835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).