N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine

C14H14FN3O2S — CID 97306266

IUPACN-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(N[C@@H]2CS(=O)(=O)c3ccccc32)c1F
InChIInChI=1S/C14H14FN3O2S/c1-2-10-13(15)14(17-8-16-10)18-11-7-21(19,20)12-6-4-3-5-9(11)12/h3-6,8,11H,2,7H2,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyRTKJFTDRNULHGR-LLVKDONJSA-N
MW307.35 g/mol
LogP2.12
Rot. Bonds3

About N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine

N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine (PubChem CID 97306266) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine
PubChem CID97306266
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(N[C@@H]2CS(=O)(=O)c3ccccc32)c1F
InChIInChI=1S/C14H14FN3O2S/c1-2-10-13(15)14(17-8-16-10)18-11-7-21(19,20)12-6-4-3-5-9(11)12/h3-6,8,11H,2,7H2,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyRTKJFTDRNULHGR-LLVKDONJSA-N
XLogP2.12
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine (CID 97306266) is N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine is CCc1ncnc(N[C@@H]2CS(=O)(=O)c3ccccc32)c1F.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
The InChIKey is RTKJFTDRNULHGR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-2-10-13(15)14(17-8-16-10)18-11-7-21(19,20)12-6-4-3-5-9(11)12/h3-6,8,11H,2,7H2,1H3,(H,16,17,18)/t11-/m1/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine?
N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine has a molecular weight of 307.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-6-ethyl-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 97306266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).