3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H25N3O4S — CID 17377468

IUPAC3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1C(=O)NCc1cccnc1
InChIInChI=1S/C23H25N3O4S/c1-3-16-12(2)31-22(19(16)20(27)25-11-13-5-4-8-24-10-13)26-21(28)17-14-6-7-15(9-14)18(17)23(29)30/h4-8,10,14-15,17-18H,3,9,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyQGTZLUDNVXNPKI-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.41
Rot. Bonds7

About 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 17377468) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID17377468
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1C(=O)NCc1cccnc1
InChIInChI=1S/C23H25N3O4S/c1-3-16-12(2)31-22(19(16)20(27)25-11-13-5-4-8-24-10-13)26-21(28)17-14-6-7-15(9-14)18(17)23(29)30/h4-8,10,14-15,17-18H,3,9,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyQGTZLUDNVXNPKI-UHFFFAOYSA-N
XLogP3.41
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.41
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

(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211060
(1R,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124715252
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
(1R,2R,3R,4R)-3-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724190
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
methyl N-[4,5-dimethyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamate
CID 1245323
5-[[3-(benzylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377650
(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100824003
(1R,2S,3S,4R)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088116
N-[4,5-dimethyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]-2-methylpyrazole-3-carboxamide
CID 6468629
(1R,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98294156

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 17377468) is 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCc1c(C)sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1C(=O)NCc1cccnc1.
What is the InChIKey of 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QGTZLUDNVXNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-16-12(2)31-22(19(16)20(27)25-11-13-5-4-8-24-10-13)26-21(28)17-14-6-7-15(9-14)18(17)23(29)30/h4-8,10,14-15,17-18H,3,9,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 17377468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).