(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C18H24N2O4S — CID 27519842

IUPAC(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)s1
InChIInChI=1S/C18H24N2O4S/c1-4-5-11-8-14(15(19)21)17(25-11)20-16(22)12-6-9(2)10(3)7-13(12)18(23)24/h8,12-13H,4-7H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12-,13-/m1/s1
InChIKeyUXXCKJKGOMDOIC-CHWSQXEVSA-N
MW364.47 g/mol
LogP3.19
Rot. Bonds6

About (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 27519842) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID27519842
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)s1
InChIInChI=1S/C18H24N2O4S/c1-4-5-11-8-14(15(19)21)17(25-11)20-16(22)12-6-9(2)10(3)7-13(12)18(23)24/h8,12-13H,4-7H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12-,13-/m1/s1
InChIKeyUXXCKJKGOMDOIC-CHWSQXEVSA-N
XLogP3.19
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carbamoylamino)-5-propylthiophene-3-carboxamide
CID 91098871
(2S,3R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519826
(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519828
2-acetamido-5-propylthiophene-3-carboxamide
CID 1246587
(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299959
(1S,2R,3S,4R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706145
(1R,2S,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706141
(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 995593
N-(3-carbamoyl-5-propylthiophen-2-yl)-2-methylfuran-3-carboxamide
CID 1245035
5-ethyl-2-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]thiophene-3-carboxamide
CID 35277399
(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

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 27519842) is (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCCc1cc(C(N)=O)c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)s1.
What is the InChIKey of (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is UXXCKJKGOMDOIC-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-5-11-8-14(15(19)21)17(25-11)20-16(22)12-6-9(2)10(3)7-13(12)18(23)24/h8,12-13H,4-7H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27519842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).