(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H23NO5S — CID 1292937

IUPAC(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1CC
InChIInChI=1S/C18H23NO5S/c1-4-11-10(3)25-16(14(11)18(23)24-5-2)19-15(20)12-8-6-7-9-13(12)17(21)22/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyQDMOREFVFDADFK-OLZOCXBDSA-N
MW365.45 g/mol
LogP3.40
Rot. Bonds6

About (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1292937) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1292937
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1CC
InChIInChI=1S/C18H23NO5S/c1-4-11-10(3)25-16(14(11)18(23)24-5-2)19-15(20)12-8-6-7-9-13(12)17(21)22/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1
InChIKeyQDMOREFVFDADFK-OLZOCXBDSA-N
XLogP3.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.40
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

(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524746
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1012228
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774
(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741145
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1292937) is (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1CC.
What is the InChIKey of (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QDMOREFVFDADFK-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-4-11-10(3)25-16(14(11)18(23)24-5-2)19-15(20)12-8-6-7-9-13(12)17(21)22/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 3.40, 6 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-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1292937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).