tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H26N4O3S — CID 162502048

IUPACtert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(CCNC(=O)c3cc4cc(N)ncc4s3)[C@@H]2C1
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)24-9-13-12(14(13)10-24)4-5-22-18(25)15-6-11-7-17(21)23-8-16(11)28-15/h6-8,12-14H,4-5,9-10H2,1-3H3,(H2,21,23)(H,22,25)/t12?,13-,14+
InChIKeyDUVIEIDLSLMLAS-AGUYFDCRSA-N
MW402.52 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162502048) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162502048
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nametert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(CCNC(=O)c3cc4cc(N)ncc4s3)[C@@H]2C1
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)24-9-13-12(14(13)10-24)4-5-22-18(25)15-6-11-7-17(21)23-8-16(11)28-15/h6-8,12-14H,4-5,9-10H2,1-3H3,(H2,21,23)(H,22,25)/t12?,13-,14+
InChIKeyDUVIEIDLSLMLAS-AGUYFDCRSA-N
XLogP3.11
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162502048) is tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(CCNC(=O)c3cc4cc(N)ncc4s3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is DUVIEIDLSLMLAS-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)24-9-13-12(14(13)10-24)4-5-22-18(25)15-6-11-7-17(21)23-8-16(11)28-15/h6-8,12-14H,4-5,9-10H2,1-3H3,(H2,21,23)(H,22,25)/t12?,13-,14+.
What are the key properties of tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[2-[(5-aminothieno[2,3-c]pyridine-2-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162502048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).