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

C17H19NO5S — CID 11895894

IUPAC(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C17H19NO5S/c1-8-7-11(17(22)23-2)15(24-8)18-14(19)12-9-3-5-10(6-4-9)13(12)16(20)21/h3,5,7,9-10,12-13H,4,6H2,1-2H3,(H,18,19)(H,20,21)/t9-,10+,12+,13+/m1/s1
InChIKeyWWQIVWYIIHDPFQ-URBCHYCLSA-N
MW349.41 g/mol
LogP2.69
Rot. Bonds4

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

(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 11895894) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID11895894
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C17H19NO5S/c1-8-7-11(17(22)23-2)15(24-8)18-14(19)12-9-3-5-10(6-4-9)13(12)16(20)21/h3,5,7,9-10,12-13H,4,6H2,1-2H3,(H,18,19)(H,20,21)/t9-,10+,12+,13+/m1/s1
InChIKeyWWQIVWYIIHDPFQ-URBCHYCLSA-N
XLogP2.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294330
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902689
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
(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
(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,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11902686
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706337
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 11895894) is (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is COC(=O)c1cc(C)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is WWQIVWYIIHDPFQ-URBCHYCLSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-8-7-11(17(22)23-2)15(24-8)18-14(19)12-9-3-5-10(6-4-9)13(12)16(20)21/h3,5,7,9-10,12-13H,4,6H2,1-2H3,(H,18,19)(H,20,21)/t9-,10+,12+,13+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 11895894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).