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

C28H31F3N4O3S2 — CID 118462325

IUPACtert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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(-c3ccc(C(F)(F)F)nc3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C28H31F3N4O3S2/c1-27(2,3)38-25(36)22-17-6-4-5-7-19(17)40-24(22)35-26(37)34-13-18-16-10-11-32-14-20(16)39-23(18)15-8-9-21(33-12-15)28(29,30)31/h8-9,12,32H,4-7,10-11,13-14H2,1-3H3,(H2,34,35,37)
InChIKeyOYUDLLUKEHZAHQ-UHFFFAOYSA-N
MW592.71 g/mol
LogP6.69
Rot. Bonds5

About tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118462325) has the molecular formula C28H31F3N4O3S2 and a molecular weight of 592.71 g/mol. Its IUPAC name is tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID118462325
Molecular FormulaC28H31F3N4O3S2
Molecular Weight592.71 g/mol
Exact Mass592.18
IUPAC Nametert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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(-c3ccc(C(F)(F)F)nc3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C28H31F3N4O3S2/c1-27(2,3)38-25(36)22-17-6-4-5-7-19(17)40-24(22)35-26(37)34-13-18-16-10-11-32-14-20(16)39-23(18)15-8-9-21(33-12-15)28(29,30)31/h8-9,12,32H,4-7,10-11,13-14H2,1-3H3,(H2,34,35,37)
InChIKeyOYUDLLUKEHZAHQ-UHFFFAOYSA-N
XLogP6.69
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118462325) is tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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(-c3ccc(C(F)(F)F)nc3)sc3c2CCNC3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OYUDLLUKEHZAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S2/c1-27(2,3)38-25(36)22-17-6-4-5-7-19(17)40-24(22)35-26(37)34-13-18-16-10-11-32-14-20(16)39-23(18)15-8-9-21(33-12-15)28(29,30)31/h8-9,12,32H,4-7,10-11,13-14H2,1-3H3,(H2,34,35,37).
What are the key properties of tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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 592.71 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-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 118462325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).