(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C19H25NO5S — CID 27520804

IUPAC(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)O
InChIInChI=1S/C19H25NO5S/c1-3-12-9-13(19(24)25-4-2)17(26-12)20-16(21)14-10-5-7-11(8-6-10)15(14)18(22)23/h9-11,14-15H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t10?,11?,14-,15+/m0/s1
InChIKeyMPUGRGRMKSPJKT-RLNQVHQUSA-N
MW379.48 g/mol
LogP3.56
Rot. Bonds6

About (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 27520804) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID27520804
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)O
InChIInChI=1S/C19H25NO5S/c1-3-12-9-13(19(24)25-4-2)17(26-12)20-16(21)14-10-5-7-11(8-6-10)15(14)18(22)23/h9-11,14-15H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t10?,11?,14-,15+/m0/s1
InChIKeyMPUGRGRMKSPJKT-RLNQVHQUSA-N
XLogP3.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233160
3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 5091429
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706337
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98203693
(2S,3R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519826
ethyl 5-ethyl-2-(pyrrolidine-3-carbonylamino)thiophene-3-carboxylate
CID 63005194
(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519828
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129183
ethyl 2-[(2-aminocyclopentanecarbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 64822095
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 27520804) is (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCOC(=O)c1cc(CC)sc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MPUGRGRMKSPJKT-RLNQVHQUSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-3-12-9-13(19(24)25-4-2)17(26-12)20-16(21)14-10-5-7-11(8-6-10)15(14)18(22)23/h9-11,14-15H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t10?,11?,14-,15+/m0/s1.
What are the key properties of (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 27520804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).