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

C16H19F6N3O4S — CID 659683

IUPACmethyl 2-[[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O4S/c1-4-29-13(27)24-14(15(17,18)19,16(20,21)22)23-11-10(12(26)28-3)8-5-6-25(2)7-9(8)30-11/h23H,4-7H2,1-3H3,(H,24,27)
InChIKeyJIAJBJBNSNDVEB-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[[2-(ethoxycarbonylamino)-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-(ethoxycarbonylamino)-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 659683) has the molecular formula C16H19F6N3O4S and a molecular weight of 463.40 g/mol. Its IUPAC name is methyl 2-[[2-(ethoxycarbonylamino)-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-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID659683
Molecular FormulaC16H19F6N3O4S
Molecular Weight463.40 g/mol
Exact Mass463.10
IUPAC Namemethyl 2-[[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O4S/c1-4-29-13(27)24-14(15(17,18)19,16(20,21)22)23-11-10(12(26)28-3)8-5-6-25(2)7-9(8)30-11/h23H,4-7H2,1-3H3,(H,24,27)
InChIKeyJIAJBJBNSNDVEB-UHFFFAOYSA-N
XLogP3.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(ethoxycarbonylamino)-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

ethyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
CID 621493
ethyl 6-methyl-2-(methylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 134113577
ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 46202160
ethyl 2-[(4-ethoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973287
methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3768709
ethyl 3-amino-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 171987495
ethyl 6-methyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3712667
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1046773
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4055304
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541
ethyl 2-[(4-cyanobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(ethoxycarbonylamino)-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-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 659683) is methyl 2-[[2-(ethoxycarbonylamino)-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-(ethoxycarbonylamino)-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-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-[[2-(ethoxycarbonylamino)-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 JIAJBJBNSNDVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O4S/c1-4-29-13(27)24-14(15(17,18)19,16(20,21)22)23-11-10(12(26)28-3)8-5-6-25(2)7-9(8)30-11/h23H,4-7H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[[2-(ethoxycarbonylamino)-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-(ethoxycarbonylamino)-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 463.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(ethoxycarbonylamino)-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 659683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).