2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C12H8BrClN2OS — CID 137010479

IUPAC2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2Cl)nc2c1CSC2
InChIInChI=1S/C12H8BrClN2OS/c13-6-1-2-7(9(14)3-6)11-15-10-5-18-4-8(10)12(17)16-11/h1-3H,4-5H2,(H,15,16,17)
InChIKeyQZVDHJGLWVHHFH-UHFFFAOYSA-N
MW343.63 g/mol
LogP3.60
Rot. Bonds1

About 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 137010479) has the molecular formula C12H8BrClN2OS and a molecular weight of 343.63 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID137010479
Molecular FormulaC12H8BrClN2OS
Molecular Weight343.63 g/mol
Exact Mass341.92
IUPAC Name2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2Cl)nc2c1CSC2
InChIInChI=1S/C12H8BrClN2OS/c13-6-1-2-7(9(14)3-6)11-15-10-5-18-4-8(10)12(17)16-11/h1-3H,4-5H2,(H,15,16,17)
InChIKeyQZVDHJGLWVHHFH-UHFFFAOYSA-N
XLogP3.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-chlorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 156786901
2-(2,4-dichlorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975344
2-(4-bromo-2-chlorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 137010481
2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 137010452
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136727381
[2-(2,4-dichlorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]hydrazine
CID 83200934
2-(5-bromo-2-chlorophenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136781996
2-(4-bromo-3-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526753
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136779279
2-(4-bromo-2-chlorophenyl)-1H-benzimidazol-4-amine
CID 63695445

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 137010479) is 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Br)cc2Cl)nc2c1CSC2.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is QZVDHJGLWVHHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2OS/c13-6-1-2-7(9(14)3-6)11-15-10-5-18-4-8(10)12(17)16-11/h1-3H,4-5H2,(H,15,16,17).
What are the key properties of 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 343.63 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137010479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).