3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

C16H12Cl2N2OS — CID 9353564

IUPAC3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1C[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C16H12Cl2N2OS/c17-16(18)6-11(16)7-20-9-19-14-13(15(20)21)12(8-22-14)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2/t11-/m0/s1
InChIKeySDRZLYFILRGPLU-NSHDSACASA-N
MW351.26 g/mol
LogP4.32
Rot. Bonds3

About 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 9353564) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID9353564
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1C[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C16H12Cl2N2OS/c17-16(18)6-11(16)7-20-9-19-14-13(15(20)21)12(8-22-14)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2/t11-/m0/s1
InChIKeySDRZLYFILRGPLU-NSHDSACASA-N
XLogP4.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 16619367
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
cyclohexyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 1075278
phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate
CID 24526106
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25485527
N-(2-methylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1404117
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
N-(2,6-diethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7674366
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 9353564) is 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)csc2ncn1C[C@@H]1CC1(Cl)Cl.
What is the InChIKey of 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SDRZLYFILRGPLU-NSHDSACASA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c17-16(18)6-11(16)7-20-9-19-14-13(15(20)21)12(8-22-14)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2/t11-/m0/s1.
What are the key properties of 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 351.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9353564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).