5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C17H11Cl2N3OS — CID 167783703

IUPAC5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3cc[nH]c3)[nH]c(=O)c2c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N3OS/c1-8-13(11-3-2-10(18)6-12(11)19)14-16(23)21-15(22-17(14)24-8)9-4-5-20-7-9/h2-7,20H,1H3,(H,21,22,23)
InChIKeyFGIHNGVBPBGJKP-UHFFFAOYSA-N
MW376.27 g/mol
LogP5.26
Rot. Bonds2

About 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167783703) has the molecular formula C17H11Cl2N3OS and a molecular weight of 376.27 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167783703
Molecular FormulaC17H11Cl2N3OS
Molecular Weight376.27 g/mol
Exact Mass375.00
IUPAC Name5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3cc[nH]c3)[nH]c(=O)c2c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N3OS/c1-8-13(11-3-2-10(18)6-12(11)19)14-16(23)21-15(22-17(14)24-8)9-4-5-20-7-9/h2-7,20H,1H3,(H,21,22,23)
InChIKeyFGIHNGVBPBGJKP-UHFFFAOYSA-N
XLogP5.26
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.27
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 167783703) is 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(-c3cc[nH]c3)[nH]c(=O)c2c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FGIHNGVBPBGJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3OS/c1-8-13(11-3-2-10(18)6-12(11)19)14-16(23)21-15(22-17(14)24-8)9-4-5-20-7-9/h2-7,20H,1H3,(H,21,22,23).
What are the key properties of 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.27 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167783703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).