tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C36H44N6O6S2 — CID 134587475

IUPACtert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44N6O6S2/c1-21(2)42(34(46)48-36(6,7)8)17-14-28(43)40-32-29(24-13-16-41(20-27(24)50-32)33(45)47-35(3,4)5)31-39-25-18-22(11-12-26(25)49-31)30(44)38-23-10-9-15-37-19-23/h9-12,15,18-19,21H,13-14,16-17,20H2,1-8H3,(H,38,44)(H,40,43)
InChIKeyDUCJLZRGQMVMHC-UHFFFAOYSA-N
MW720.92 g/mol
LogP7.94
Rot. Bonds8

About tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 134587475) has the molecular formula C36H44N6O6S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID134587475
Molecular FormulaC36H44N6O6S2
Molecular Weight720.92 g/mol
Exact Mass720.28
IUPAC Nametert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44N6O6S2/c1-21(2)42(34(46)48-36(6,7)8)17-14-28(43)40-32-29(24-13-16-41(20-27(24)50-32)33(45)47-35(3,4)5)31-39-25-18-22(11-12-26(25)49-31)30(44)38-23-10-9-15-37-19-23/h9-12,15,18-19,21H,13-14,16-17,20H2,1-8H3,(H,38,44)(H,40,43)
InChIKeyDUCJLZRGQMVMHC-UHFFFAOYSA-N
XLogP7.94
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 134587475) is tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is DUCJLZRGQMVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6S2/c1-21(2)42(34(46)48-36(6,7)8)17-14-28(43)40-32-29(24-13-16-41(20-27(24)50-32)33(45)47-35(3,4)5)31-39-25-18-22(11-12-26(25)49-31)30(44)38-23-10-9-15-37-19-23/h9-12,15,18-19,21H,13-14,16-17,20H2,1-8H3,(H,38,44)(H,40,43).
What are the key properties of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 720.92 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 134587475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).