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

C16H19F6N3O3S — CID 1046746

IUPACmethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O3S/c1-4-10(26)23-14(15(17,18)19,16(20,21)22)24-12-11(13(27)28-3)8-5-6-25(2)7-9(8)29-12/h24H,4-7H2,1-3H3,(H,23,26)
InChIKeyHADXNPZYZDCNFU-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.28
Rot. Bonds5

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

methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 1046746) has the molecular formula C16H19F6N3O3S and a molecular weight of 447.40 g/mol. Its IUPAC name is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID1046746
Molecular FormulaC16H19F6N3O3S
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Namemethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O3S/c1-4-10(26)23-14(15(17,18)19,16(20,21)22)24-12-11(13(27)28-3)8-5-6-25(2)7-9(8)29-12/h24H,4-7H2,1-3H3,(H,23,26)
InChIKeyHADXNPZYZDCNFU-UHFFFAOYSA-N
XLogP3.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.28
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-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-6-acetyl-6-amino-, ethyl ester
CID 212358
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
Methyl 2-{[2,2,2-trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1046722
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-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711
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-ethyl-1-piperazinyl)carbonothioyl]amino}-5-methyl-3-thiophenecarboxylate
CID 1296868
5-[Diethylamino(oxo)methyl]-4-methyl-2-(1-oxopentylamino)-3-thiophenecarboxylic acid methyl ester
CID 1744577
diethyl 2-[(N,N-diethylglycyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816489
diethyl 2-[(piperidinocarbothioyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816658
diethyl 2-{[(allylamino)carbothioyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816745
Ethyl 4-methyl-5-(piperidin-1-ylcarbonyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 3449568

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 1046746) is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HADXNPZYZDCNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O3S/c1-4-10(26)23-14(15(17,18)19,16(20,21)22)24-12-11(13(27)28-3)8-5-6-25(2)7-9(8)29-12/h24H,4-7H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 1046746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).