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

C18H22N2O4S — CID 51706141

IUPAC(1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)s1
InChIInChI=1S/C18H22N2O4S/c1-2-3-11-8-12(15(19)21)17(25-11)20-16(22)13-9-4-6-10(7-5-9)14(13)18(23)24/h4,6,8-10,13-14H,2-3,5,7H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t9-,10+,13-,14+/m1/s1
InChIKeyXOEWKCSFZZAOHN-QOBDMFJFSA-N
MW362.45 g/mol
LogP2.65
Rot. Bonds6

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

(1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 51706141) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID51706141
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)s1
InChIInChI=1S/C18H22N2O4S/c1-2-3-11-8-12(15(19)21)17(25-11)20-16(22)13-9-4-6-10(7-5-9)14(13)18(23)24/h4,6,8-10,13-14H,2-3,5,7H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t9-,10+,13-,14+/m1/s1
InChIKeyXOEWKCSFZZAOHN-QOBDMFJFSA-N
XLogP2.65
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519826
(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519828
(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299959
(1S,2R,3S,4R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706145
2-(carbamoylamino)-5-propylthiophene-3-carboxamide
CID 91098871
2-acetamido-5-propylthiophene-3-carboxamide
CID 1246587
(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519842
(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-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98202740
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233160
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98203693
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129183

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 51706141) is (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCCc1cc(C(N)=O)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)s1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is XOEWKCSFZZAOHN-QOBDMFJFSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-3-11-8-12(15(19)21)17(25-11)20-16(22)13-9-4-6-10(7-5-9)14(13)18(23)24/h4,6,8-10,13-14H,2-3,5,7H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 51706141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).