azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C20H28N4O3S2 — CID 26398498

IUPACazocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCCCCCC2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12
InChIInChI=1S/C20H28N4O3S2/c1-14-16-18(21-11-15-7-10-29(26,27)12-15)22-13-23-19(16)28-17(14)20(25)24-8-5-3-2-4-6-9-24/h13,15H,2-12H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyHSZOAECDWRCRGS-OAHLLOKOSA-N
MW436.60 g/mol
LogP3.25
Rot. Bonds4

About azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 26398498) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID26398498
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC Nameazocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCCCCCC2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12
InChIInChI=1S/C20H28N4O3S2/c1-14-16-18(21-11-15-7-10-29(26,27)12-15)22-13-23-19(16)28-17(14)20(25)24-8-5-3-2-4-6-9-24/h13,15H,2-12H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyHSZOAECDWRCRGS-OAHLLOKOSA-N
XLogP3.25
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 26398498) is azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CCCCCCC2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12.
What is the InChIKey of azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is HSZOAECDWRCRGS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-14-16-18(21-11-15-7-10-29(26,27)12-15)22-13-23-19(16)28-17(14)20(25)24-8-5-3-2-4-6-9-24/h13,15H,2-12H2,1H3,(H,21,22,23)/t15-/m1/s1.
What are the key properties of azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 436.60 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 26398498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).