3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C17H14Cl2N2OS — CID 16619367

IUPAC3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC4CC4(Cl)Cl)c(=O)c23)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-10-2-4-11(5-3-10)13-8-23-15-14(13)16(22)21(9-20-15)7-12-6-17(12,18)19/h2-5,8-9,12H,6-7H2,1H3
InChIKeyNYMLKFRIOGBXSI-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.63
Rot. Bonds3

About 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 16619367) has the molecular formula C17H14Cl2N2OS and a molecular weight of 365.29 g/mol. Its IUPAC name is 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID16619367
Molecular FormulaC17H14Cl2N2OS
Molecular Weight365.29 g/mol
Exact Mass364.02
IUPAC Name3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC4CC4(Cl)Cl)c(=O)c23)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-10-2-4-11(5-3-10)13-8-23-15-14(13)16(22)21(9-20-15)7-12-6-17(12,18)19/h2-5,8-9,12H,6-7H2,1H3
InChIKeyNYMLKFRIOGBXSI-UHFFFAOYSA-N
XLogP4.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.63
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-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 9353564
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 24531724
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26010762
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 45356152
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 16619367) is 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CC4CC4(Cl)Cl)c(=O)c23)cc1.
What is the InChIKey of 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NYMLKFRIOGBXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS/c1-10-2-4-11(5-3-10)13-8-23-15-14(13)16(22)21(9-20-15)7-12-6-17(12,18)19/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 365.29 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16619367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).