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

C19H18N2O5S — CID 98299948

IUPAC(1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCc1ccco1)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18N2O5S/c22-16(20-9-12-2-1-6-26-12)13-5-7-27-18(13)21-17(23)14-10-3-4-11(8-10)15(14)19(24)25/h1-7,10-11,14-15H,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,14+,15-/m0/s1
InChIKeyKJDXXVXBZRNICE-AZHAFVHUSA-N
MW386.43 g/mol
LogP2.73
Rot. Bonds6

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

(1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98299948) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98299948
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCc1ccco1)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18N2O5S/c22-16(20-9-12-2-1-6-26-12)13-5-7-27-18(13)21-17(23)14-10-3-4-11(8-10)15(14)19(24)25/h1-7,10-11,14-15H,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,14+,15-/m0/s1
InChIKeyKJDXXVXBZRNICE-AZHAFVHUSA-N
XLogP2.73
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706057
trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520540
(1R,2S,3S,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300599
(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
(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557780
(1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706031
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23733422
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780
(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299597

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98299948) is (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NCc1ccco1)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KJDXXVXBZRNICE-AZHAFVHUSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-16(20-9-12-2-1-6-26-12)13-5-7-27-18(13)21-17(23)14-10-3-4-11(8-10)15(14)19(24)25/h1-7,10-11,14-15H,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,14+,15-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98299948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).