(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H17NO5S — CID 18557780

IUPAC(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H17NO5S/c1-2-22-16(21)10-5-6-23-14(10)17-13(18)11-8-3-4-9(7-8)12(11)15(19)20/h3-6,8-9,11-12H,2,7H2,1H3,(H,17,18)(H,19,20)/t8-,9-,11-,12+/m1/s1
InChIKeyYXFMCPYDRSFGDK-IQIPOGNMSA-N
MW335.38 g/mol
LogP2.39
Rot. Bonds5

About (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18557780) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18557780
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H17NO5S/c1-2-22-16(21)10-5-6-23-14(10)17-13(18)11-8-3-4-9(7-8)12(11)15(19)20/h3-6,8-9,11-12H,2,7H2,1H3,(H,17,18)(H,19,20)/t8-,9-,11-,12+/m1/s1
InChIKeyYXFMCPYDRSFGDK-IQIPOGNMSA-N
XLogP2.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.39
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,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706043
(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,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,4S)-3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 988888
ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate
CID 79207789
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
(1R,2R,3S,4R)-3-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721114
(1R,2S,3R,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556790
(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713541
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294330
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2930822
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905544

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18557780) is (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(=O)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YXFMCPYDRSFGDK-IQIPOGNMSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-2-22-16(21)10-5-6-23-14(10)17-13(18)11-8-3-4-9(7-8)12(11)15(19)20/h3-6,8-9,11-12H,2,7H2,1H3,(H,17,18)(H,19,20)/t8-,9-,11-,12+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18557780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).