2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H12Cl2N2OS — CID 53268549

IUPAC2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H12Cl2N2OS/c17-8-5-6-9(11(18)7-8)14-19-15(21)13-10-3-1-2-4-12(10)22-16(13)20-14/h5-7H,1-4H2,(H,19,20,21)
InChIKeyYNFSDNHFYZXMKX-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.84
Rot. Bonds1

About 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 53268549) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID53268549
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H12Cl2N2OS/c17-8-5-6-9(11(18)7-8)14-19-15(21)13-10-3-1-2-4-12(10)22-16(13)20-14/h5-7H,1-4H2,(H,19,20,21)
InChIKeyYNFSDNHFYZXMKX-UHFFFAOYSA-N
XLogP4.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 53268549) is 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YNFSDNHFYZXMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c17-8-5-6-9(11(18)7-8)14-19-15(21)13-10-3-1-2-4-12(10)22-16(13)20-14/h5-7H,1-4H2,(H,19,20,21).
What are the key properties of 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 351.26 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53268549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).