(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C22H24N2O5S — CID 51706057

IUPAC(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1sccc1C(=O)NCc1ccco1)[C@H]2C(=O)O
InChIInChI=1S/C22H24N2O5S/c1-11(2)16-13-5-6-14(16)18(22(27)28)17(13)20(26)24-21-15(7-9-30-21)19(25)23-10-12-4-3-8-29-12/h3-4,7-9,13-14,17-18H,5-6,10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t13-,14+,17+,18-/m0/s1
InChIKeyIEZTXZCSFNOOQM-JFTQMJAMSA-N
MW428.51 g/mol
LogP3.90
Rot. Bonds6

About (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51706057) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51706057
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1sccc1C(=O)NCc1ccco1)[C@H]2C(=O)O
InChIInChI=1S/C22H24N2O5S/c1-11(2)16-13-5-6-14(16)18(22(27)28)17(13)20(26)24-21-15(7-9-30-21)19(25)23-10-12-4-3-8-29-12/h3-4,7-9,13-14,17-18H,5-6,10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t13-,14+,17+,18-/m0/s1
InChIKeyIEZTXZCSFNOOQM-JFTQMJAMSA-N
XLogP3.90
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(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
trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520540
(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100718201
(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
(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
(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
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714469
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4592767

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (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) is (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1sccc1C(=O)NCc1ccco1)[C@H]2C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IEZTXZCSFNOOQM-JFTQMJAMSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-11(2)16-13-5-6-14(16)18(22(27)28)17(13)20(26)24-21-15(7-9-30-21)19(25)23-10-12-4-3-8-29-12/h3-4,7-9,13-14,17-18H,5-6,10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t13-,14+,17+,18-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51706057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).