2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C11H8BrClN2OS — CID 136683061

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(Br)c(Cl)s2)nc2c1CCC2
InChIInChI=1S/C11H8BrClN2OS/c12-6-4-8(17-9(6)13)10-14-7-3-1-2-5(7)11(16)15-10/h4H,1-3H2,(H,14,15,16)
InChIKeyIXCOOFIIFARDCC-UHFFFAOYSA-N
MW331.62 g/mol
LogP3.40
Rot. Bonds1

About 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136683061) has the molecular formula C11H8BrClN2OS and a molecular weight of 331.62 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136683061
Molecular FormulaC11H8BrClN2OS
Molecular Weight331.62 g/mol
Exact Mass329.92
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(Br)c(Cl)s2)nc2c1CCC2
InChIInChI=1S/C11H8BrClN2OS/c12-6-4-8(17-9(6)13)10-14-7-3-1-2-5(7)11(16)15-10/h4H,1-3H2,(H,14,15,16)
InChIKeyIXCOOFIIFARDCC-UHFFFAOYSA-N
XLogP3.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683063
2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136924208
2-(4-bromo-5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 102843827
2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one
CID 136683089
2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136961117
2-(4-bromo-5-chlorothiophen-2-yl)-4-methyl-1H-pyrimidin-6-one
CID 136683039
5-bromo-2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136683080
2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136964601
2-(3-bromofuran-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136965533
2-(2,4-dichlorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975344
2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975277
2-iodo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136981066

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136683061) is 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(-c2cc(Br)c(Cl)s2)nc2c1CCC2.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is IXCOOFIIFARDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2OS/c12-6-4-8(17-9(6)13)10-14-7-3-1-2-5(7)11(16)15-10/h4H,1-3H2,(H,14,15,16).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 331.62 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136683061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).