ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate

C19H22F3N3O3S2 — CID 118462327

IUPACethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCNC3)sc(C)c1C
InChIInChI=1S/C19H22F3N3O3S2/c1-4-28-17(26)14-9(2)10(3)29-16(14)25-18(27)24-7-12-11-5-6-23-8-13(11)30-15(12)19(20,21)22/h23H,4-8H2,1-3H3,(H2,24,25,27)
InChIKeyKJXCULLYLPJZMW-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.59
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate (PubChem CID 118462327) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate
PubChem CID118462327
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCNC3)sc(C)c1C
InChIInChI=1S/C19H22F3N3O3S2/c1-4-28-17(26)14-9(2)10(3)29-16(14)25-18(27)24-7-12-11-5-6-23-8-13(11)30-15(12)19(20,21)22/h23H,4-8H2,1-3H3,(H2,24,25,27)
InChIKeyKJXCULLYLPJZMW-UHFFFAOYSA-N
XLogP4.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-oxo-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462185
tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 126577157
ethyl 2-[[2-(1,1-difluoro-2-methylprop-2-enyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 138565075
tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 126577235
tert-butyl 2'-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 126577293
ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462115
ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 118462195
tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462337
1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea
CID 138564784
tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 138564945
ethyl 2-[[2-(furan-3-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462221
tert-butyl 2-[(2-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577294

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate (CID 118462327) is ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCNC3)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate?
The InChIKey is KJXCULLYLPJZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S2/c1-4-28-17(26)14-9(2)10(3)29-16(14)25-18(27)24-7-12-11-5-6-23-8-13(11)30-15(12)19(20,21)22/h23H,4-8H2,1-3H3,(H2,24,25,27).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 118462327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).