tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H32F3N3O3S2 — CID 126577268

IUPACtert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCN1CCc2c(sc(C(F)(F)F)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCCC3)C1
InChIInChI=1S/C25H32F3N3O3S2/c1-24(2,3)34-22(32)19-15-8-6-5-7-9-17(15)36-21(19)30-23(33)29-12-16-14-10-11-31(4)13-18(14)35-20(16)25(26,27)28/h5-13H2,1-4H3,(H2,29,30,33)
InChIKeyCPKHZXONKSVYJI-UHFFFAOYSA-N
MW543.68 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 126577268) has the molecular formula C25H32F3N3O3S2 and a molecular weight of 543.68 g/mol. Its IUPAC name is tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID126577268
Molecular FormulaC25H32F3N3O3S2
Molecular Weight543.68 g/mol
Exact Mass543.18
IUPAC Nametert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCN1CCc2c(sc(C(F)(F)F)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCCC3)C1
InChIInChI=1S/C25H32F3N3O3S2/c1-24(2,3)34-22(32)19-15-8-6-5-7-9-17(15)36-21(19)30-23(33)29-12-16-14-10-11-31(4)13-18(14)35-20(16)25(26,27)28/h5-13H2,1-4H3,(H2,29,30,33)
InChIKeyCPKHZXONKSVYJI-UHFFFAOYSA-N
XLogP6.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577265
tert-butyl 2-[[6-(2-hydroxyethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577324
methyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577189
tert-butyl 2-[(6-prop-2-enyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577302
tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577231
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-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;cyclopentyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 159473399
tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462166
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-[(6-ethyl-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577144
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
1-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[6-methyl-2-(trifluoromethyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-3-yl]methyl]urea
CID 138564919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 126577268) is tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CN1CCc2c(sc(C(F)(F)F)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCCC3)C1.
What is the InChIKey of tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is CPKHZXONKSVYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3S2/c1-24(2,3)34-22(32)19-15-8-6-5-7-9-17(15)36-21(19)30-23(33)29-12-16-14-10-11-31(4)13-18(14)35-20(16)25(26,27)28/h5-13H2,1-4H3,(H2,29,30,33).
What are the key properties of tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 543.68 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 126577268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).