(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C26H25NO5S — CID 124723740

IUPAC(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C26H25NO5S/c1-2-32-26(31)22-19(18-9-5-7-14-6-3-4-8-17(14)18)13-33-24(22)27-23(28)20-15-10-11-16(12-15)21(20)25(29)30/h3-9,13,15-16,20-21H,2,10-12H2,1H3,(H,27,28)(H,29,30)/t15-,16-,20-,21+/m0/s1
InChIKeyXEFTURXBGVCKDL-SNHGZMDHSA-N
MW463.56 g/mol
LogP5.43
Rot. Bonds6

About (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124723740) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124723740
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C26H25NO5S/c1-2-32-26(31)22-19(18-9-5-7-14-6-3-4-8-17(14)18)13-33-24(22)27-23(28)20-15-10-11-16(12-15)21(20)25(29)30/h3-9,13,15-16,20-21H,2,10-12H2,1H3,(H,27,28)(H,29,30)/t15-,16-,20-,21+/m0/s1
InChIKeyXEFTURXBGVCKDL-SNHGZMDHSA-N
XLogP5.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 4171476
(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 29056225
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
3-[[3-ethoxycarbonyl-4-(4-ethoxyphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73129788
(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28963679
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580952
(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713652
3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4079929
3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887251
(1S,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527140
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124723740) is (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XEFTURXBGVCKDL-SNHGZMDHSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-2-32-26(31)22-19(18-9-5-7-14-6-3-4-8-17(14)18)13-33-24(22)27-23(28)20-15-10-11-16(12-15)21(20)25(29)30/h3-9,13,15-16,20-21H,2,10-12H2,1H3,(H,27,28)(H,29,30)/t15-,16-,20-,21+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 463.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124723740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).