tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H33F3N4O3S2 — CID 126577236

IUPACtert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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(-n3cccc3)sc3c2CCN(CC(F)(F)F)C3)sc2c1CCCC2
InChIInChI=1S/C28H33F3N4O3S2/c1-27(2,3)38-25(36)22-18-8-4-5-9-20(18)39-23(22)33-26(37)32-14-19-17-10-13-34(16-28(29,30)31)15-21(17)40-24(19)35-11-6-7-12-35/h6-7,11-12H,4-5,8-10,13-16H2,1-3H3,(H2,32,33,37)
InChIKeyRFGDOMKMWRJKIN-UHFFFAOYSA-N
MW594.73 g/mol
LogP6.68
Rot. Bonds6

About tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126577236) has the molecular formula C28H33F3N4O3S2 and a molecular weight of 594.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126577236
Molecular FormulaC28H33F3N4O3S2
Molecular Weight594.73 g/mol
Exact Mass594.19
IUPAC Nametert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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(-n3cccc3)sc3c2CCN(CC(F)(F)F)C3)sc2c1CCCC2
InChIInChI=1S/C28H33F3N4O3S2/c1-27(2,3)38-25(36)22-18-8-4-5-9-20(18)39-23(22)33-26(37)32-14-19-17-10-13-34(16-28(29,30)31)15-21(17)40-24(19)35-11-6-7-12-35/h6-7,11-12H,4-5,8-10,13-16H2,1-3H3,(H2,32,33,37)
InChIKeyRFGDOMKMWRJKIN-UHFFFAOYSA-N
XLogP6.68
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126577236) is tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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(-n3cccc3)sc3c2CCN(CC(F)(F)F)C3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RFGDOMKMWRJKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3S2/c1-27(2,3)38-25(36)22-18-8-4-5-9-20(18)39-23(22)33-26(37)32-14-19-17-10-13-34(16-28(29,30)31)15-21(17)40-24(19)35-11-6-7-12-35/h6-7,11-12H,4-5,8-10,13-16H2,1-3H3,(H2,32,33,37).
What are the key properties of tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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 594.73 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-pyrrol-1-yl-6-(2,2,2-trifluoroethyl)-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 126577236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).