methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate

C22H27FN2O3S — CID 58869788

IUPACmethyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)nc2)sc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C22H27FN2O3S/c1-13(2)25(20(26)15-7-5-14(3)6-8-15)21-17(22(27)28-4)11-18(29-21)16-9-10-19(23)24-12-16/h9-15H,5-8H2,1-4H3
InChIKeyRMUFIORUWHAALI-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.30
Rot. Bonds5

About methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate

methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate (PubChem CID 58869788) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate
PubChem CID58869788
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Namemethyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)nc2)sc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C22H27FN2O3S/c1-13(2)25(20(26)15-7-5-14(3)6-8-15)21-17(22(27)28-4)11-18(29-21)16-9-10-19(23)24-12-16/h9-15H,5-8H2,1-4H3
InChIKeyRMUFIORUWHAALI-UHFFFAOYSA-N
XLogP5.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate (CID 58869788) is methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate is COC(=O)c1cc(-c2ccc(F)nc2)sc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate?
The InChIKey is RMUFIORUWHAALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-13(2)25(20(26)15-7-5-14(3)6-8-15)21-17(22(27)28-4)11-18(29-21)16-9-10-19(23)24-12-16/h9-15H,5-8H2,1-4H3.
What are the key properties of methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate?
methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate is sourced from PubChem (CID 58869788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).