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

C20H24N4O3S2 — CID 144966945

IUPAC2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate
SMILESCCOC=O.COc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H18N4OS2.C3H6O2/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;1-2-5-3-4/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);3H,2H2,1H3
InChIKeyVEIHRGCOJAYXLO-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.37
Rot. Bonds5

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

2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate (PubChem CID 144966945) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 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;ethyl formate.

Molecular Properties

Compound Name2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate
PubChem CID144966945
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate
SMILESCCOC=O.COc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H18N4OS2.C3H6O2/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;1-2-5-3-4/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);3H,2H2,1H3
InChIKeyVEIHRGCOJAYXLO-UHFFFAOYSA-N
XLogP4.37
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-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-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-methylazetidine
CID 144966885
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
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
ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771427
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
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-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-ethoxy-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propylformamide
CID 144847533
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

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;ethyl formate?
The IUPAC name of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate (CID 144966945) is 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate.
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;ethyl formate?
The canonical SMILES for 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate is CCOC=O.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;ethyl formate?
The InChIKey is VEIHRGCOJAYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2.C3H6O2/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;1-2-5-3-4/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);3H,2H2,1H3.
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;ethyl formate?
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate has a molecular weight of 432.57 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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;ethyl formate is sourced from PubChem (CID 144966945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).