methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H19F6N3O3S — CID 3584091

IUPACmethyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCN(C)C2
InChIInChI=1S/C20H19F6N3O3S/c1-29-9-8-12-13(10-29)33-16(14(12)17(31)32-2)28-18(19(21,22)23,20(24,25)26)27-15(30)11-6-4-3-5-7-11/h3-7,28H,8-10H2,1-2H3,(H,27,30)
InChIKeyLKOZNHZMRNVGKZ-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.19
Rot. Bonds5

About methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3584091) has the molecular formula C20H19F6N3O3S and a molecular weight of 495.45 g/mol. Its IUPAC name is methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID3584091
Molecular FormulaC20H19F6N3O3S
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Namemethyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCN(C)C2
InChIInChI=1S/C20H19F6N3O3S/c1-29-9-8-12-13(10-29)33-16(14(12)17(31)32-2)28-18(19(21,22)23,20(24,25)26)27-15(30)11-6-4-3-5-7-11/h3-7,28H,8-10H2,1-2H3,(H,27,30)
InChIKeyLKOZNHZMRNVGKZ-UHFFFAOYSA-N
XLogP4.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

Tinoridine
CID 5480
6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2810963
Methyl 6-methyl-2-{[2,2,2-trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 1046746
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
3-benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2948745
Methyl 2-{[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3237688
ethyl 6-ethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 132019909
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829
3-benzyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1046983
2-(2-Fluoro-benzoylamino)-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 1130849
Methyl 5-methyl-2-({[4-(2-phenylethyl)-1-piperazinyl]carbonothioyl}amino)-3-thiophenecarboxylate
CID 1247121
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3584091) is methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCN(C)C2.
What is the InChIKey of methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LKOZNHZMRNVGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O3S/c1-29-9-8-12-13(10-29)33-16(14(12)17(31)32-2)28-18(19(21,22)23,20(24,25)26)27-15(30)11-6-4-3-5-7-11/h3-7,28H,8-10H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 495.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3584091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).