3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H21NO5S — CID 5091429

IUPAC3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1cc(C(=O)OC)c(NC(=O)C2C3CCC(C3)C2C(=O)O)s1
InChIInChI=1S/C17H21NO5S/c1-3-10-7-11(17(22)23-2)15(24-10)18-14(19)12-8-4-5-9(6-8)13(12)16(20)21/h7-9,12-13H,3-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLZPGYNMKRPCZBQ-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.78
Rot. Bonds5

About 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 5091429) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID5091429
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1cc(C(=O)OC)c(NC(=O)C2C3CCC(C3)C2C(=O)O)s1
InChIInChI=1S/C17H21NO5S/c1-3-10-7-11(17(22)23-2)15(24-10)18-14(19)12-8-4-5-9(6-8)13(12)16(20)21/h7-9,12-13H,3-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLZPGYNMKRPCZBQ-UHFFFAOYSA-N
XLogP2.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129183
(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520804
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233160
(1S,2S,3S,4R)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906893
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706337
(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,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1014668

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 5091429) is 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCc1cc(C(=O)OC)c(NC(=O)C2C3CCC(C3)C2C(=O)O)s1.
What is the InChIKey of 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LZPGYNMKRPCZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-10-7-11(17(22)23-2)15(24-10)18-14(19)12-8-4-5-9(6-8)13(12)16(20)21/h7-9,12-13H,3-6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 5091429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).