(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

C22H28NO5S- — CID 18555105

IUPAC(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@H]2C3=C(C)C)s1
InChIInChI=1S/C22H29NO5S/c1-5-7-12-10-15(22(27)28-6-2)20(29-12)23-19(24)17-13-8-9-14(16(13)11(3)4)18(17)21(25)26/h10,13-14,17-18H,5-9H2,1-4H3,(H,23,24)(H,25,26)/p-1/t13-,14-,17-,18-/m0/s1
InChIKeyUURQRNAEFYOBCJ-USJZOSNVSA-M
MW418.54 g/mol
LogP3.17
Rot. Bonds7

About (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate

(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18555105) has the molecular formula C22H28NO5S- and a molecular weight of 418.54 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18555105
Molecular FormulaC22H28NO5S-
Molecular Weight418.54 g/mol
Exact Mass418.17
IUPAC Name(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@H]2C3=C(C)C)s1
InChIInChI=1S/C22H29NO5S/c1-5-7-12-10-15(22(27)28-6-2)20(29-12)23-19(24)17-13-8-9-14(16(13)11(3)4)18(17)21(25)26/h10,13-14,17-18H,5-9H2,1-4H3,(H,23,24)(H,25,26)/p-1/t13-,14-,17-,18-/m0/s1
InChIKeyUURQRNAEFYOBCJ-USJZOSNVSA-M
XLogP3.17
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98202740
ethyl 2-(cyclohexanecarbonylamino)-5-propylthiophene-3-carboxylate
CID 46095143
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233160
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98203693
(1S,2S,3S,4R)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906893
(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 18390126
(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 995593
ethyl 2-(2,2-dimethylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095200
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520804
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11902686
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129183

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate (CID 18555105) is (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is CCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@H]2C3=C(C)C)s1.
What is the InChIKey of (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UURQRNAEFYOBCJ-USJZOSNVSA-M. The full InChI is InChI=1S/C22H29NO5S/c1-5-7-12-10-15(22(27)28-6-2)20(29-12)23-19(24)17-13-8-9-14(16(13)11(3)4)18(17)21(25)26/h10,13-14,17-18H,5-9H2,1-4H3,(H,23,24)(H,25,26)/p-1/t13-,14-,17-,18-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18555105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).