(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

C20H25N2O5S- — CID 11922503

IUPAC(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c1C(=O)N1CCOCC1
InChIInChI=1S/C20H26N2O5S/c1-3-13-12(2)28-18(16(13)19(24)22-8-10-27-11-9-22)21-17(23)14-6-4-5-7-15(14)20(25)26/h4-5,14-15H,3,6-11H2,1-2H3,(H,21,23)(H,25,26)/p-1/t14-,15+/m1/s1
InChIKeyQYPOMAQEIRGJFI-CABCVRRESA-M
MW405.50 g/mol
LogP1.36
Rot. Bonds5

About (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 11922503) has the molecular formula C20H25N2O5S- and a molecular weight of 405.50 g/mol. Its IUPAC name is (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID11922503
Molecular FormulaC20H25N2O5S-
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c1C(=O)N1CCOCC1
InChIInChI=1S/C20H26N2O5S/c1-3-13-12(2)28-18(16(13)19(24)22-8-10-27-11-9-22)21-17(23)14-6-4-5-7-15(14)20(25)26/h4-5,14-15H,3,6-11H2,1-2H3,(H,21,23)(H,25,26)/p-1/t14-,15+/m1/s1
InChIKeyQYPOMAQEIRGJFI-CABCVRRESA-M
XLogP1.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 11922503) is (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c1C(=O)N1CCOCC1.
What is the InChIKey of (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is QYPOMAQEIRGJFI-CABCVRRESA-M. The full InChI is InChI=1S/C20H26N2O5S/c1-3-13-12(2)28-18(16(13)19(24)22-8-10-27-11-9-22)21-17(23)14-6-4-5-7-15(14)20(25)26/h4-5,14-15H,3,6-11H2,1-2H3,(H,21,23)(H,25,26)/p-1/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11922503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).