(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C20H24N2O4S — CID 98290981

IUPAC(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESC[C@@H]1CCc2c(C(=O)NNC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)csc2C1
InChIInChI=1S/C20H24N2O4S/c1-10-2-7-13-14(9-27-15(13)8-10)18(23)21-22-19(24)16-11-3-5-12(6-4-11)17(16)20(25)26/h3,5,9-12,16-17H,2,4,6-8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t10-,11+,12+,16+,17+/m1/s1
InChIKeyIUKBUXKYOYNLOF-BTDZUBADSA-N
MW388.49 g/mol
LogP2.55
Rot. Bonds3

About (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98290981) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98290981
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESC[C@@H]1CCc2c(C(=O)NNC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)csc2C1
InChIInChI=1S/C20H24N2O4S/c1-10-2-7-13-14(9-27-15(13)8-10)18(23)21-22-19(24)16-11-3-5-12(6-4-11)17(16)20(25)26/h3,5,9-12,16-17H,2,4,6-8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t10-,11+,12+,16+,17+/m1/s1
InChIKeyIUKBUXKYOYNLOF-BTDZUBADSA-N
XLogP2.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100688600
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51434071
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17373397
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 61153367
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56809694
(1R,2R,3R,4R)-3-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124734968
(1R,2R,3S,4R)-3-[[(6R)-3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124713967
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98290981) is (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is C[C@@H]1CCc2c(C(=O)NNC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)csc2C1.
What is the InChIKey of (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is IUKBUXKYOYNLOF-BTDZUBADSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-10-2-7-13-14(9-27-15(13)8-10)18(23)21-22-19(24)16-11-3-5-12(6-4-11)17(16)20(25)26/h3,5,9-12,16-17H,2,4,6-8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t10-,11+,12+,16+,17+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98290981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).