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

C20H23N5O2S2 — CID 144966884

IUPAC2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde
SMILESNc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1S.O=CN1CC(O)C1
InChIInChI=1S/C16H16N4S2.C4H7NO2/c17-11-6-5-9(7-12(11)21)20-15-14-10-3-1-2-4-13(10)22-16(14)19-8-18-15;6-3-5-1-4(7)2-5/h5-8,21H,1-4,17H2,(H,18,19,20);3-4,7H,1-2H2
InChIKeyBPAOIXUYRBKCHF-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.00
Rot. Bonds3

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

2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde (PubChem CID 144966884) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde.

Molecular Properties

Compound Name2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde
PubChem CID144966884
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde
SMILESNc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1S.O=CN1CC(O)C1
InChIInChI=1S/C16H16N4S2.C4H7NO2/c17-11-6-5-9(7-12(11)21)20-15-14-10-3-1-2-4-13(10)22-16(14)19-8-18-15;6-3-5-1-4(7)2-5/h5-8,21H,1-4,17H2,(H,18,19,20);3-4,7H,1-2H2
InChIKeyBPAOIXUYRBKCHF-UHFFFAOYSA-N
XLogP3.00
TPSA104.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate
CID 144966945
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
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
N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2566261
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
N-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 831273
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine
CID 144966885
N-quinolin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4088849

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde?
The IUPAC name of 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde (CID 144966884) is 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde.
What is the SMILES notation for 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde?
The canonical SMILES for 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde is Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1S.O=CN1CC(O)C1.
What is the InChIKey of 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde?
The InChIKey is BPAOIXUYRBKCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2.C4H7NO2/c17-11-6-5-9(7-12(11)21)20-15-14-10-3-1-2-4-13(10)22-16(14)19-8-18-15;6-3-5-1-4(7)2-5/h5-8,21H,1-4,17H2,(H,18,19,20);3-4,7H,1-2H2.
What are the key properties of 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde?
2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde has a molecular weight of 429.57 g/mol, XLogP of 3.00, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde is sourced from PubChem (CID 144966884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).