(1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H20N2O4S — CID 124840296

IUPAC(1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1sc(C(=O)NNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C
InChIInChI=1S/C17H20N2O4S/c1-3-11-8(2)6-12(24-11)15(20)18-19-16(21)13-9-4-5-10(7-9)14(13)17(22)23/h4-6,9-10,13-14H,3,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,13-,14+/m0/s1
InChIKeyVNDFMGXCWATZER-TXFQPVFDSA-N
MW348.42 g/mol
LogP1.90
Rot. Bonds4

About (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124840296) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124840296
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1sc(C(=O)NNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C
InChIInChI=1S/C17H20N2O4S/c1-3-11-8(2)6-12(24-11)15(20)18-19-16(21)13-9-4-5-10(7-9)14(13)17(22)23/h4-6,9-10,13-14H,3,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,13-,14+/m0/s1
InChIKeyVNDFMGXCWATZER-TXFQPVFDSA-N
XLogP1.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.90
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'}

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Related Compounds

(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
(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
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
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65245992
N'-(2-cyclopent-2-en-1-ylacetyl)-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 46656583
(3S)-1-cyclopentyl-N'-(5-ethyl-4-methylthiophene-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 25433378
(3R)-1-acetyl-N'-(5-ethyl-4-methylthiophene-2-carbonyl)piperidine-3-carbohydrazide
CID 9158057
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106003717
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 11941115
5-ethyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylthiophene-2-carboxamide
CID 80711832
N'-(2,4-dimethylbenzoyl)-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 43004050
5-ethyl-4-methyl-N'-(4-methylsulfonylbenzoyl)thiophene-2-carbohydrazide
CID 9418358

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCc1sc(C(=O)NNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C.
What is the InChIKey of (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VNDFMGXCWATZER-TXFQPVFDSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-11-8(2)6-12(24-11)15(20)18-19-16(21)13-9-4-5-10(7-9)14(13)17(22)23/h4-6,9-10,13-14H,3,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,13-,14+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124840296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).