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

C14H17N3O2S2 — CID 658081

IUPACethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C14H17N3O2S2/c1-2-19-10(18)7-20-14-16-12(15)11-8-5-3-4-6-9(8)21-13(11)17-14/h2-7H2,1H3,(H2,15,16,17)
InChIKeyQVZUGQRQIVYFQX-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.81
Rot. Bonds4

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

ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 658081) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID658081
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Nameethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C14H17N3O2S2/c1-2-19-10(18)7-20-14-16-12(15)11-8-5-3-4-6-9(8)21-13(11)17-14/h2-7H2,1H3,(H2,15,16,17)
InChIKeyQVZUGQRQIVYFQX-UHFFFAOYSA-N
XLogP2.81
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.81
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]acetate with MolForge

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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]acetate?
The IUPAC name of ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 658081) is ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(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]acetate?
The InChIKey is QVZUGQRQIVYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-2-19-10(18)7-20-14-16-12(15)11-8-5-3-4-6-9(8)21-13(11)17-14/h2-7H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 323.44 g/mol, XLogP of 2.81, 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]acetate is sourced from PubChem (CID 658081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).