tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

C23H24N4O2S2 — CID 154942293

IUPACtert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1
InChIInChI=1S/C23H24N4O2S2/c1-23(2,3)29-22(28)27-9-7-14(12-27)20-11-16-17(6-8-24-21(16)31-20)26-15-4-5-19-18(10-15)25-13-30-19/h4-6,8,10-11,13-14H,7,9,12H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeySZLCBEUSCNNWED-AWEZNQCLSA-N
MW452.61 g/mol
LogP6.37
Rot. Bonds3

About tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 154942293) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID154942293
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Nametert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1
InChIInChI=1S/C23H24N4O2S2/c1-23(2,3)29-22(28)27-9-7-14(12-27)20-11-16-17(6-8-24-21(16)31-20)26-15-4-5-19-18(10-15)25-13-30-19/h4-6,8,10-11,13-14H,7,9,12H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeySZLCBEUSCNNWED-AWEZNQCLSA-N
XLogP6.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-[4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]azepan-1-yl]ethanone;1-[(4R)-4-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]azepan-1-yl]ethanone;N-(1,3-benzothiazol-5-yl)-2-(1-ethylazepan-4-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(4S)-1-ethylazepan-4-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(4R)-1-ethylazepan-4-yl]thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[(4S)-1-methylazepan-4-yl]thieno[2,3-b]pyridin-4-amine
CID 158137879
N-(1,3-benzothiazol-5-yl)-2-[(3R)-1-propylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 154942255
2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
CID 148502274
N-(1,3-benzothiazol-5-yl)-2-[(2R,3S)-1-(2-fluoroethyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 147157096
N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
CID 158060573
N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
N-(1,3-benzothiazol-5-yl)-2-[(2S,3R)-2-methylazepan-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149203346
N-(1,3-benzothiazol-5-yl)-2-[(2R,3R)-1-(2-fluoropropyl)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 149006841
prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate
CID 89418662
tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 162219067
tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149347341
N-(1,3-benzothiazol-5-yl)-2-(6-methyl-1-propyl-3,6-dihydro-2H-pyridin-5-yl)thieno[2,3-b]pyridin-4-amine
CID 154953282

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 154942293) is tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SZLCBEUSCNNWED-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-23(2,3)29-22(28)27-9-7-14(12-27)20-11-16-17(6-8-24-21(16)31-20)26-15-4-5-19-18(10-15)25-13-30-19/h4-6,8,10-11,13-14H,7,9,12H2,1-3H3,(H,24,26)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 452.61 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154942293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).