2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine

C21H27N5OS2 — CID 144966885

IUPAC2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine
SMILESCC1CNC1.COc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H18N4OS2.C4H9N/c1-22-12-6-10(18)13(23)7-11(12)21-16-15-9-4-2-3-5-14(9)24-17(15)20-8-19-16;1-4-2-5-3-4/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);4-5H,2-3H2,1H3
InChIKeyHHNOJTSWMZEXDR-UHFFFAOYSA-N
MW429.62 g/mol
LogP4.42
Rot. Bonds3

About 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine

2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine (PubChem CID 144966885) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine.

Molecular Properties

Compound Name2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine
PubChem CID144966885
Molecular FormulaC21H27N5OS2
Molecular Weight429.62 g/mol
Exact Mass429.17
IUPAC Name2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine
SMILESCC1CNC1.COc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H18N4OS2.C4H9N/c1-22-12-6-10(18)13(23)7-11(12)21-16-15-9-4-2-3-5-14(9)24-17(15)20-8-19-16;1-4-2-5-3-4/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);4-5H,2-3H2,1H3
InChIKeyHHNOJTSWMZEXDR-UHFFFAOYSA-N
XLogP4.42
TPSA85.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate
CID 144966945
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide
CID 144966898
2-amino-4-ethyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-ethyl-N-methylformamide
CID 144966918
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3,3-difluoroazetidine-1-carbaldehyde
CID 144966876
2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde
CID 144966924
N-(6-methoxypyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 121429917
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 23794696

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine?
The IUPAC name of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine (CID 144966885) is 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine.
What is the SMILES notation for 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine?
The canonical SMILES for 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine is CC1CNC1.COc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine?
The InChIKey is HHNOJTSWMZEXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2.C4H9N/c1-22-12-6-10(18)13(23)7-11(12)21-16-15-9-4-2-3-5-14(9)24-17(15)20-8-19-16;1-4-2-5-3-4/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);4-5H,2-3H2,1H3.
What are the key properties of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine?
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine has a molecular weight of 429.62 g/mol, XLogP of 4.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine is sourced from PubChem (CID 144966885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).