N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine

C19H21N5O2S2 — CID 71549078

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESNC1(CNc2nc(N3CC[S@@](=O)c4ccccc4C3)nc3ccsc23)COC1
InChIInChI=1S/C19H21N5O2S2/c20-19(11-26-12-19)10-21-17-16-14(5-7-27-16)22-18(23-17)24-6-8-28(25)15-4-2-1-3-13(15)9-24/h1-5,7H,6,8-12,20H2,(H,21,22,23)/t28-/m1/s1
InChIKeyGTCRIFPXXDURQC-MUUNZHRXSA-N
MW415.54 g/mol
LogP1.96
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 71549078) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID71549078
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESNC1(CNc2nc(N3CC[S@@](=O)c4ccccc4C3)nc3ccsc23)COC1
InChIInChI=1S/C19H21N5O2S2/c20-19(11-26-12-19)10-21-17-16-14(5-7-27-16)22-18(23-17)24-6-8-28(25)15-4-2-1-3-13(15)9-24/h1-5,7H,6,8-12,20H2,(H,21,22,23)/t28-/m1/s1
InChIKeyGTCRIFPXXDURQC-MUUNZHRXSA-N
XLogP1.96
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine (CID 71549078) is N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine is NC1(CNc2nc(N3CC[S@@](=O)c4ccccc4C3)nc3ccsc23)COC1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is GTCRIFPXXDURQC-MUUNZHRXSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c20-19(11-26-12-19)10-21-17-16-14(5-7-27-16)22-18(23-17)24-6-8-28(25)15-4-2-1-3-13(15)9-24/h1-5,7H,6,8-12,20H2,(H,21,22,23)/t28-/m1/s1.
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 415.54 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 71549078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).