(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

C19H22N2O4S — CID 124734968

IUPAC(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
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2C1
InChIInChI=1S/C19H22N2O4S/c1-9-2-5-13-12(6-9)8-14(26-13)17(22)20-21-18(23)15-10-3-4-11(7-10)16(15)19(24)25/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t9-,10+,11+,15-,16-/m1/s1
InChIKeyMVPXBNGAEOTHBS-DQJMSKHYSA-N
MW374.46 g/mol
LogP2.16
Rot. Bonds3

About (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

(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 (PubChem CID 124734968) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124734968
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(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
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2C1
InChIInChI=1S/C19H22N2O4S/c1-9-2-5-13-12(6-9)8-14(26-13)17(22)20-21-18(23)15-10-3-4-11(7-10)16(15)19(24)25/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t9-,10+,11+,15-,16-/m1/s1
InChIKeyMVPXBNGAEOTHBS-DQJMSKHYSA-N
XLogP2.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.16
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,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 with MolForge

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Related Compounds

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,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
(1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124840296
(1R,2R,3R,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124840295
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9083212
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363
(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 9090734
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
(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
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2C1.
What is the InChIKey of (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?
The InChIKey is MVPXBNGAEOTHBS-DQJMSKHYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-9-2-5-13-12(6-9)8-14(26-13)17(22)20-21-18(23)15-10-3-4-11(7-10)16(15)19(24)25/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t9-,10+,11+,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124734968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).