tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H32F3N3O3S2 — CID 118462135

IUPACtert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[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(-c3cccc(C(F)(F)F)c3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C29H32F3N3O3S2/c1-28(2,3)38-26(36)23-19-9-4-5-10-21(19)40-25(23)35-27(37)34-14-20-18-11-12-33-15-22(18)39-24(20)16-7-6-8-17(13-16)29(30,31)32/h6-8,13,33H,4-5,9-12,14-15H2,1-3H3,(H2,34,35,37)
InChIKeyPWVCWSLUQKKJTJ-UHFFFAOYSA-N
MW591.72 g/mol
LogP7.30
Rot. Bonds5

About tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118462135) has the molecular formula C29H32F3N3O3S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID118462135
Molecular FormulaC29H32F3N3O3S2
Molecular Weight591.72 g/mol
Exact Mass591.18
IUPAC Nametert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[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(-c3cccc(C(F)(F)F)c3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C29H32F3N3O3S2/c1-28(2,3)38-26(36)23-19-9-4-5-10-21(19)40-25(23)35-27(37)34-14-20-18-11-12-33-15-22(18)39-24(20)16-7-6-8-17(13-16)29(30,31)32/h6-8,13,33H,4-5,9-12,14-15H2,1-3H3,(H2,34,35,37)
InChIKeyPWVCWSLUQKKJTJ-UHFFFAOYSA-N
XLogP7.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462203
tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 144946346
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-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577294
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
1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea
CID 138564678
3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid
CID 138564695
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118462135) is tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[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-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[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(-c3cccc(C(F)(F)F)c3)sc3c2CCNC3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PWVCWSLUQKKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3S2/c1-28(2,3)38-26(36)23-19-9-4-5-10-21(19)40-25(23)35-27(37)34-14-20-18-11-12-33-15-22(18)39-24(20)16-7-6-8-17(13-16)29(30,31)32/h6-8,13,33H,4-5,9-12,14-15H2,1-3H3,(H2,34,35,37).
What are the key properties of tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118462135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).