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

C29H35F3N4O3S2 — CID 126577237

IUPACtert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-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(CCC(F)(F)F)C3)sc2c1CCCC2
InChIInChI=1S/C29H35F3N4O3S2/c1-28(2,3)39-26(37)23-19-8-4-5-9-21(19)40-24(23)34-27(38)33-16-20-18-10-14-35(15-11-29(30,31)32)17-22(18)41-25(20)36-12-6-7-13-36/h6-7,12-13H,4-5,8-11,14-17H2,1-3H3,(H2,33,34,38)
InChIKeyOUCOIPADAJLVGR-UHFFFAOYSA-N
MW608.75 g/mol
LogP7.07
Rot. Bonds7

About tert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126577237) has the molecular formula C29H35F3N4O3S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126577237
Molecular FormulaC29H35F3N4O3S2
Molecular Weight608.75 g/mol
Exact Mass608.21
IUPAC Nametert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-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(CCC(F)(F)F)C3)sc2c1CCCC2
InChIInChI=1S/C29H35F3N4O3S2/c1-28(2,3)39-26(37)23-19-8-4-5-9-21(19)40-24(23)34-27(38)33-16-20-18-10-14-35(15-11-29(30,31)32)17-22(18)41-25(20)36-12-6-7-13-36/h6-7,12-13H,4-5,8-11,14-17H2,1-3H3,(H2,33,34,38)
InChIKeyOUCOIPADAJLVGR-UHFFFAOYSA-N
XLogP7.07
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126577237) is tert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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(CCC(F)(F)F)C3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OUCOIPADAJLVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3S2/c1-28(2,3)39-26(37)23-19-8-4-5-9-21(19)40-24(23)34-27(38)33-16-20-18-10-14-35(15-11-29(30,31)32)17-22(18)41-25(20)36-12-6-7-13-36/h6-7,12-13H,4-5,8-11,14-17H2,1-3H3,(H2,33,34,38).
What are the key properties of tert-butyl 2-[[2-pyrrol-1-yl-6-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 608.75 g/mol, XLogP of 7.07, 7 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-(3,3,3-trifluoropropyl)-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 126577237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).