(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H23NO5S — CID 995593

IUPAC(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)s1
InChIInChI=1S/C18H23NO5S/c1-3-7-11-10-14(18(23)24-4-2)16(25-11)19-15(20)12-8-5-6-9-13(12)17(21)22/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyXEKVOGYDIDCAER-OLZOCXBDSA-N
MW365.45 g/mol
LogP3.48
Rot. Bonds7

About (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 995593) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID995593
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)s1
InChIInChI=1S/C18H23NO5S/c1-3-7-11-10-14(18(23)24-4-2)16(25-11)19-15(20)12-8-5-6-9-13(12)17(21)22/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyXEKVOGYDIDCAER-OLZOCXBDSA-N
XLogP3.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
ethyl 2-(cyclohexanecarbonylamino)-5-propylthiophene-3-carboxylate
CID 46095143
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519842
(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
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
ethyl 2-(2,2-dimethylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095200
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 18555105
(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741145

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 995593) is (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)s1.
What is the InChIKey of (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XEKVOGYDIDCAER-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-3-7-11-10-14(18(23)24-4-2)16(25-11)19-15(20)12-8-5-6-9-13(12)17(21)22/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 995593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).