(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate

C20H18FN3O2S — CID 46648014

IUPAC(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESNc1nc(COC(=O)/C=C/c2ccccc2F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H18FN3O2S/c21-14-7-3-1-5-12(14)9-10-17(25)26-11-16-23-19(22)18-13-6-2-4-8-15(13)27-20(18)24-16/h1,3,5,7,9-10H,2,4,6,8,11H2,(H2,22,23,24)/b10-9+
InChIKeyDHMCEDYZQQMCFN-MDZDMXLPSA-N
MW383.45 g/mol
LogP4.05
Rot. Bonds4

About (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate

(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 46648014) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID46648014
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESNc1nc(COC(=O)/C=C/c2ccccc2F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H18FN3O2S/c21-14-7-3-1-5-12(14)9-10-17(25)26-11-16-23-19(22)18-13-6-2-4-8-15(13)27-20(18)24-16/h1,3,5,7,9-10H,2,4,6,8,11H2,(H2,22,23,24)/b10-9+
InChIKeyDHMCEDYZQQMCFN-MDZDMXLPSA-N
XLogP4.05
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate (CID 46648014) is (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate is Nc1nc(COC(=O)/C=C/c2ccccc2F)nc2sc3c(c12)CCCC3.
What is the InChIKey of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is DHMCEDYZQQMCFN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c21-14-7-3-1-5-12(14)9-10-17(25)26-11-16-23-19(22)18-13-6-2-4-8-15(13)27-20(18)24-16/h1,3,5,7,9-10H,2,4,6,8,11H2,(H2,22,23,24)/b10-9+.
What are the key properties of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 383.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 46648014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).