(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C20H27NO5S — CID 27521789

IUPAC(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1CC
InChIInChI=1S/C20H27NO5S/c1-4-13-10(3)27-18(16(13)20(25)26-5-2)21-17(22)14-11-6-8-12(9-7-11)15(14)19(23)24/h11-12,14-15H,4-9H2,1-3H3,(H,21,22)(H,23,24)/t11?,12?,14-,15+/m1/s1
InChIKeyNERKGFWGMFPGOH-VHMBPLKRSA-N
MW393.51 g/mol
LogP3.87
Rot. Bonds6

About (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 27521789) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID27521789
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1CC
InChIInChI=1S/C20H27NO5S/c1-4-13-10(3)27-18(16(13)20(25)26-5-2)21-17(22)14-11-6-8-12(9-7-11)15(14)19(23)24/h11-12,14-15H,4-9H2,1-3H3,(H,21,22)(H,23,24)/t11?,12?,14-,15+/m1/s1
InChIKeyNERKGFWGMFPGOH-VHMBPLKRSA-N
XLogP3.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51019270
(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27527054
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
(1S,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527140
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520804
(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906885
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580952
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
ethyl 2-[(3-aminocyclopentanecarbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677206
(1R,2R,3S,4R)-3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714125
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 27521789) is (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCOC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1CC.
What is the InChIKey of (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NERKGFWGMFPGOH-VHMBPLKRSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-4-13-10(3)27-18(16(13)20(25)26-5-2)21-17(22)14-11-6-8-12(9-7-11)15(14)19(23)24/h11-12,14-15H,4-9H2,1-3H3,(H,21,22)(H,23,24)/t11?,12?,14-,15+/m1/s1.
What are the key properties of (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 27521789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).