tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane

C31H43F3N4O3S2 — CID 145202177

IUPACtert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
SMILESCC.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C29H37F3N4O3S2.C2H6/c1-8-15(2)33-12-11-22(37)35-26-23(25-34-20-14-18(29(30,31)32)9-10-21(20)40-25)19-13-16(3)36(17(4)24(19)41-26)27(38)39-28(5,6)7;1-2/h9-10,14-17,33H,8,11-13H2,1-7H3,(H,35,37);1-2H3
InChIKeyPIDNYFLOTZCYCO-UHFFFAOYSA-N
MW640.84 g/mol
LogP9.03
Rot. Bonds7

About tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane

tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane (PubChem CID 145202177) has the molecular formula C31H43F3N4O3S2 and a molecular weight of 640.84 g/mol. Its IUPAC name is tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
PubChem CID145202177
Molecular FormulaC31H43F3N4O3S2
Molecular Weight640.84 g/mol
Exact Mass640.27
IUPAC Nametert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
SMILESCC.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C29H37F3N4O3S2.C2H6/c1-8-15(2)33-12-11-22(37)35-26-23(25-34-20-14-18(29(30,31)32)9-10-21(20)40-25)19-13-16(3)36(17(4)24(19)41-26)27(38)39-28(5,6)7;1-2/h9-10,14-17,33H,8,11-13H2,1-7H3,(H,35,37);1-2H3
InChIKeyPIDNYFLOTZCYCO-UHFFFAOYSA-N
XLogP9.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane (CID 145202177) is tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane is CC.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2C.
What is the InChIKey of tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
The InChIKey is PIDNYFLOTZCYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3S2.C2H6/c1-8-15(2)33-12-11-22(37)35-26-23(25-34-20-14-18(29(30,31)32)9-10-21(20)40-25)19-13-16(3)36(17(4)24(19)41-26)27(38)39-28(5,6)7;1-2/h9-10,14-17,33H,8,11-13H2,1-7H3,(H,35,37);1-2H3.
What are the key properties of tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?
tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane has a molecular weight of 640.84 g/mol, XLogP of 9.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane is sourced from PubChem (CID 145202177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).