tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H26N4O3S2 — CID 145201751

IUPACtert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C22H26N4O3S2/c1-11-9-14-17(20-25-15-10-23-8-7-16(15)30-20)19(24-13(3)27)31-18(14)12(2)26(11)21(28)29-22(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,24,27)/t11-,12?/m1/s1
InChIKeyYFZBPSDEFLQJFZ-JHJMLUEUSA-N
MW458.61 g/mol
LogP5.62
Rot. Bonds2

About tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 145201751) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID145201751
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Nametert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C22H26N4O3S2/c1-11-9-14-17(20-25-15-10-23-8-7-16(15)30-20)19(24-13(3)27)31-18(14)12(2)26(11)21(28)29-22(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,24,27)/t11-,12?/m1/s1
InChIKeyYFZBPSDEFLQJFZ-JHJMLUEUSA-N
XLogP5.62
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 145201751) is tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2C.
What is the InChIKey of tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is YFZBPSDEFLQJFZ-JHJMLUEUSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-11-9-14-17(20-25-15-10-23-8-7-16(15)30-20)19(24-13(3)27)31-18(14)12(2)26(11)21(28)29-22(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,24,27)/t11-,12?/m1/s1.
What are the key properties of tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 145201751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).