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

C25H32F3N3O4S2 — CID 126577324

IUPACtert-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
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(CCO)C3)sc2c1CCCC2
InChIInChI=1S/C25H32F3N3O4S2/c1-24(2,3)35-22(33)19-15-6-4-5-7-17(15)37-21(19)30-23(34)29-12-16-14-8-9-31(10-11-32)13-18(14)36-20(16)25(26,27)28/h32H,4-13H2,1-3H3,(H2,29,30,34)
InChIKeyLLLCMHFQYVGMLM-UHFFFAOYSA-N
MW559.68 g/mol
LogP5.33
Rot. Bonds6

About 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

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 (PubChem CID 126577324) has the molecular formula C25H32F3N3O4S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126577324
Molecular FormulaC25H32F3N3O4S2
Molecular Weight559.68 g/mol
Exact Mass559.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(CCO)C3)sc2c1CCCC2
InChIInChI=1S/C25H32F3N3O4S2/c1-24(2,3)35-22(33)19-15-6-4-5-7-17(15)37-21(19)30-23(34)29-12-16-14-8-9-31(10-11-32)13-18(14)36-20(16)25(26,27)28/h32H,4-13H2,1-3H3,(H2,29,30,34)
InChIKeyLLLCMHFQYVGMLM-UHFFFAOYSA-N
XLogP5.33
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577268
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-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
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-(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
ethyl 2-[(2-bromo-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 123445373
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-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-(3-chlorophenyl)-6-[2-(dimethylamino)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 6-hydroxy-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-[(2S)-2,3-dimethylbutanoyl]-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propanoyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 161019385
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'-[[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(CCO)C3)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is LLLCMHFQYVGMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4S2/c1-24(2,3)35-22(33)19-15-6-4-5-7-17(15)37-21(19)30-23(34)29-12-16-14-8-9-31(10-11-32)13-18(14)36-20(16)25(26,27)28/h32H,4-13H2,1-3H3,(H2,29,30,34).
What are the key properties of 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?
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 has a molecular weight of 559.68 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126577324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).