6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one

C16H17ClN2OS — CID 114584878

IUPAC6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CSc2ccccc21
InChIInChI=1S/C16H17ClN2OS/c1-10(2)16-18-14(17)7-15(20)19(16)8-11-9-21-13-6-4-3-5-12(11)13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyKZPAQAMQJGVIOA-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.91
Rot. Bonds3

About 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one

6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584878) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one
PubChem CID114584878
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CSc2ccccc21
InChIInChI=1S/C16H17ClN2OS/c1-10(2)16-18-14(17)7-15(20)19(16)8-11-9-21-13-6-4-3-5-12(11)13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyKZPAQAMQJGVIOA-UHFFFAOYSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one (CID 114584878) is 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CC1CSc2ccccc21.
What is the InChIKey of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one?
The InChIKey is KZPAQAMQJGVIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10(2)16-18-14(17)7-15(20)19(16)8-11-9-21-13-6-4-3-5-12(11)13/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one has a molecular weight of 320.85 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).