N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C19H20N4O2S2 — CID 16557779

IUPACN-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C19H20N4O2S2/c24-27(25)9-7-13(11-27)21-18-16-14-5-1-2-6-15(14)26-19(16)23-17(22-18)12-4-3-8-20-10-12/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,21,22,23)
InChIKeyALIDUFXJSAQBAL-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.23
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 16557779) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID16557779
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C19H20N4O2S2/c24-27(25)9-7-13(11-27)21-18-16-14-5-1-2-6-15(14)26-19(16)23-17(22-18)12-4-3-8-20-10-12/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,21,22,23)
InChIKeyALIDUFXJSAQBAL-UHFFFAOYSA-N
XLogP3.23
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-N-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 154864887
N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 41138262
methyl 3-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]piperidine-1-carboxylate
CID 133275699
N-[(3S)-1,1-dioxothiolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 41142352
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148
N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 167967042
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
N-(2,3-dihydro-1H-inden-5-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7922920
N-[2-(cyclohexen-1-yl)ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963526
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
N-methoxy-N-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2539843

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 16557779) is N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is O=S1(=O)CCC(Nc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ALIDUFXJSAQBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c24-27(25)9-7-13(11-27)21-18-16-14-5-1-2-6-15(14)26-19(16)23-17(22-18)12-4-3-8-20-10-12/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,21,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 400.53 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 16557779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).