3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one

C18H17Cl2N3O2S — CID 159115777

IUPAC3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=S1(=O)CCC(n2ccc3c(=O)n(Cc4ccc(Cl)c(Cl)c4)cnc32)C1
InChIInChI=1S/C18H17Cl2N3O2S/c1-26(25)7-5-13(10-26)23-6-4-14-17(23)21-11-22(18(14)24)9-12-2-3-15(19)16(20)8-12/h2-4,6,8,11,13H,1,5,7,9-10H2
InChIKeyWFVVSZBAXKVBBZ-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.21
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one

3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 159115777) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID159115777
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=S1(=O)CCC(n2ccc3c(=O)n(Cc4ccc(Cl)c(Cl)c4)cnc32)C1
InChIInChI=1S/C18H17Cl2N3O2S/c1-26(25)7-5-13(10-26)23-6-4-14-17(23)21-11-22(18(14)24)9-12-2-3-15(19)16(20)8-12/h2-4,6,8,11,13H,1,5,7,9-10H2
InChIKeyWFVVSZBAXKVBBZ-UHFFFAOYSA-N
XLogP3.21
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one (CID 159115777) is 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one is C=S1(=O)CCC(n2ccc3c(=O)n(Cc4ccc(Cl)c(Cl)c4)cnc32)C1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WFVVSZBAXKVBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c1-26(25)7-5-13(10-26)23-6-4-14-17(23)21-11-22(18(14)24)9-12-2-3-15(19)16(20)8-12/h2-4,6,8,11,13H,1,5,7,9-10H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 410.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-7-(1-methylidene-1-oxothiolan-3-yl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159115777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).