(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H22NO5S- — CID 11902634

IUPAC(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H23NO5S/c1-4-25-19(24)12-8-13(9(2)3)26-17(12)20-16(21)14-10-5-6-11(7-10)15(14)18(22)23/h5-6,8-11,14-15H,4,7H2,1-3H3,(H,20,21)(H,22,23)/p-1/t10-,11+,14+,15+/m1/s1
InChIKeyJKEDKPVLRTUPEO-PKIAMQTDSA-M
MW376.45 g/mol
LogP2.17
Rot. Bonds6

About (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11902634) has the molecular formula C19H22NO5S- and a molecular weight of 376.45 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11902634
Molecular FormulaC19H22NO5S-
Molecular Weight376.45 g/mol
Exact Mass376.12
IUPAC Name(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H23NO5S/c1-4-25-19(24)12-8-13(9(2)3)26-17(12)20-16(21)14-10-5-6-11(7-10)15(14)18(22)23/h5-6,8-11,14-15H,4,7H2,1-3H3,(H,20,21)(H,22,23)/p-1/t10-,11+,14+,15+/m1/s1
InChIKeyJKEDKPVLRTUPEO-PKIAMQTDSA-M
XLogP2.17
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.17
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

(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11902686
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902689
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706337
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6981486
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294330
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3642795

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11902634) is (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JKEDKPVLRTUPEO-PKIAMQTDSA-M. The full InChI is InChI=1S/C19H23NO5S/c1-4-25-19(24)12-8-13(9(2)3)26-17(12)20-16(21)14-10-5-6-11(7-10)15(14)18(22)23/h5-6,8-11,14-15H,4,7H2,1-3H3,(H,20,21)(H,22,23)/p-1/t10-,11+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11902634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).