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

C22H24ClN5O2S2 — CID 144966924

IUPAC2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde
SMILESNc1cc(Cl)c(Nc2ncnc3sc4c(c23)CCCC4)cc1S.O=CN1CCC(=O)CC1
InChIInChI=1S/C16H15ClN4S2.C6H9NO2/c17-9-5-10(18)12(22)6-11(9)21-15-14-8-3-1-2-4-13(8)23-16(14)20-7-19-15;8-5-7-3-1-6(9)2-4-7/h5-7,22H,1-4,18H2,(H,19,20,21);5H,1-4H2
InChIKeyNXKWPHQVGQRPFR-UHFFFAOYSA-N
MW490.05 g/mol
LogP4.65
Rot. Bonds3

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

2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde (PubChem CID 144966924) has the molecular formula C22H24ClN5O2S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde
PubChem CID144966924
Molecular FormulaC22H24ClN5O2S2
Molecular Weight490.05 g/mol
Exact Mass489.11
IUPAC Name2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde
SMILESNc1cc(Cl)c(Nc2ncnc3sc4c(c23)CCCC4)cc1S.O=CN1CCC(=O)CC1
InChIInChI=1S/C16H15ClN4S2.C6H9NO2/c17-9-5-10(18)12(22)6-11(9)21-15-14-8-3-1-2-4-13(8)23-16(14)20-7-19-15;8-5-7-3-1-6(9)2-4-7/h5-7,22H,1-4,18H2,(H,19,20,21);5H,1-4H2
InChIKeyNXKWPHQVGQRPFR-UHFFFAOYSA-N
XLogP4.65
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 54.65
H-Bond Donors ≤ 53
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-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde
CID 144966884
N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 23794696
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-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
N-(6-chloropyrazolo[1,5-a]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;4-(dimethylamino)piperidine-1-carbaldehyde
CID 145101743
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine
CID 144966885
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;morpholine-4-carbaldehyde
CID 144847662
N-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15994565
N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009767
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde?
The IUPAC name of 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) is 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde.
What is the SMILES notation for 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde?
The canonical SMILES for 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde is Nc1cc(Cl)c(Nc2ncnc3sc4c(c23)CCCC4)cc1S.O=CN1CCC(=O)CC1.
What is the InChIKey of 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde?
The InChIKey is NXKWPHQVGQRPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S2.C6H9NO2/c17-9-5-10(18)12(22)6-11(9)21-15-14-8-3-1-2-4-13(8)23-16(14)20-7-19-15;8-5-7-3-1-6(9)2-4-7/h5-7,22H,1-4,18H2,(H,19,20,21);5H,1-4H2.
What are the key properties of 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde?
2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde has a molecular weight of 490.05 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde is sourced from PubChem (CID 144966924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).