ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate

C15H19N3O2S2 — CID 15497009

IUPACethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H19N3O2S2/c1-3-20-14(19)8(2)21-15-17-12(16)11-9-6-4-5-7-10(9)22-13(11)18-15/h8H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyUEANSSQXWCPCEY-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.20
Rot. Bonds4

About ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate

ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 15497009) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID15497009
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Nameethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H19N3O2S2/c1-3-20-14(19)8(2)21-15-17-12(16)11-9-6-4-5-7-10(9)22-13(11)18-15/h8H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyUEANSSQXWCPCEY-UHFFFAOYSA-N
XLogP3.20
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate with MolForge

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Related Compounds

(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51429859
(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide
CID 41016150
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25476414
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
methyl (2R)-2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8808830
ethyl 2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16542170
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46621580
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 18199150
methyl (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887761
methyl (2S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887759
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate (CID 15497009) is ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(N)c2c3c(sc2n1)CCCC3.
What is the InChIKey of ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is UEANSSQXWCPCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-3-20-14(19)8(2)21-15-17-12(16)11-9-6-4-5-7-10(9)22-13(11)18-15/h8H,3-7H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate?
ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 337.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 15497009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).