tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate

C20H23BrClN3O3S — CID 170330463

IUPACtert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrClN3O3S/c1-11(24-19(26)28-20(2,3)4)8-14-16(21)17-18(27-14)13(9-15(22)25-17)23-10-12-6-5-7-29-12/h5-7,9,11H,8,10H2,1-4H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyFPITYTKPYRUFKB-NSHDSACASA-N
MW500.85 g/mol
LogP6.37
Rot. Bonds6

About tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate (PubChem CID 170330463) has the molecular formula C20H23BrClN3O3S and a molecular weight of 500.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
PubChem CID170330463
Molecular FormulaC20H23BrClN3O3S
Molecular Weight500.85 g/mol
Exact Mass499.03
IUPAC Nametert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrClN3O3S/c1-11(24-19(26)28-20(2,3)4)8-14-16(21)17-18(27-14)13(9-15(22)25-17)23-10-12-6-5-7-29-12/h5-7,9,11H,8,10H2,1-4H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyFPITYTKPYRUFKB-NSHDSACASA-N
XLogP6.37
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate
CID 170335754
2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170335662
tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate
CID 170335614
tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate
CID 170335825
tert-butyl N-[1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337903
tert-butyl N-[(2R,3S)-1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170584964
tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337887
3-bromo-5-chloro-2-(1,1-difluoropropyl)-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170585128
CID 170584878
CID 170584878
2-(2-amino-4-fluorobutyl)-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170335773
(2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride
CID 162391090
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate (CID 170330463) is tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate is C[C@@H](Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate?
The InChIKey is FPITYTKPYRUFKB-NSHDSACASA-N. The full InChI is InChI=1S/C20H23BrClN3O3S/c1-11(24-19(26)28-20(2,3)4)8-14-16(21)17-18(27-14)13(9-15(22)25-17)23-10-12-6-5-7-29-12/h5-7,9,11H,8,10H2,1-4H3,(H,23,25)(H,24,26)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate has a molecular weight of 500.85 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 170330463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).