5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H17BrN2O3S — CID 28889846

IUPAC5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H17BrN2O3S/c1-26-16-8-3-12(9-17(16)27-2)10-18-23-20(25)19-15(11-28-21(19)24-18)13-4-6-14(22)7-5-13/h3-9,11H,10H2,1-2H3,(H,23,24,25)
InChIKeyNEULDXJZRYMQQL-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.02
Rot. Bonds5

About 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28889846) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28889846
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC Name5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H17BrN2O3S/c1-26-16-8-3-12(9-17(16)27-2)10-18-23-20(25)19-15(11-28-21(19)24-18)13-4-6-14(22)7-5-13/h3-9,11H,10H2,1-2H3,(H,23,24,25)
InChIKeyNEULDXJZRYMQQL-UHFFFAOYSA-N
XLogP5.02
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 28889846) is 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(Cc2nc3scc(-c4ccc(Br)cc4)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NEULDXJZRYMQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-26-16-8-3-12(9-17(16)27-2)10-18-23-20(25)19-15(11-28-21(19)24-18)13-4-6-14(22)7-5-13/h3-9,11H,10H2,1-2H3,(H,23,24,25).
What are the key properties of 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28889846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).