(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

C21H26N2O5S — CID 124724190

IUPAC(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
SMILESCCc1c(C)sc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O5S/c1-3-14-11(2)29-19(17(14)20(25)23-6-8-28-9-7-23)22-18(24)15-12-4-5-13(10-12)16(15)21(26)27/h4-5,12-13,15-16H,3,6-10H2,1-2H3,(H,22,24)(H,26,27)/t12-,13-,15+,16+/m0/s1
InChIKeyYHFJHTLJRUEAGH-WMHQRMGPSA-N
MW418.52 g/mol
LogP2.55
Rot. Bonds5

About (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

(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 (PubChem CID 124724190) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124724190
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESCCc1c(C)sc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O5S/c1-3-14-11(2)29-19(17(14)20(25)23-6-8-28-9-7-23)22-18(24)15-12-4-5-13(10-12)16(15)21(26)27/h4-5,12-13,15-16H,3,6-10H2,1-2H3,(H,22,24)(H,26,27)/t12-,13-,15+,16+/m0/s1
InChIKeyYHFJHTLJRUEAGH-WMHQRMGPSA-N
XLogP2.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2R,3S,4R)-3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714125
(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11922503
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
(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
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
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 840176
(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
2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17368541
(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,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-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
(1R,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705925

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(C)sc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C(=O)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is YHFJHTLJRUEAGH-WMHQRMGPSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-14-11(2)29-19(17(14)20(25)23-6-8-28-9-7-23)22-18(24)15-12-4-5-13(10-12)16(15)21(26)27/h4-5,12-13,15-16H,3,6-10H2,1-2H3,(H,22,24)(H,26,27)/t12-,13-,15+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124724190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).