3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

C23H20Cl2N4O2S — CID 170722026

IUPAC3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CCn1cnc2c(sc3ccccc32)c1=O)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C23H20Cl2N4O2S/c24-16-5-3-6-17(20(16)25)27-10-12-28(13-11-27)19(30)8-9-29-14-26-21-15-4-1-2-7-18(15)32-22(21)23(29)31/h1-7,14H,8-13H2
InChIKeyNLENSPANEQZVHD-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.66
Rot. Bonds4

About 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 170722026) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID170722026
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC Name3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CCn1cnc2c(sc3ccccc32)c1=O)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C23H20Cl2N4O2S/c24-16-5-3-6-17(20(16)25)27-10-12-28(13-11-27)19(30)8-9-29-14-26-21-15-4-1-2-7-18(15)32-22(21)23(29)31/h1-7,14H,8-13H2
InChIKeyNLENSPANEQZVHD-UHFFFAOYSA-N
XLogP4.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722034
9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 27557470
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 45499865
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 16883108
8-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]quinazolin-4-one
CID 51272117
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one
CID 45499850
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069399
6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31111530
N-(2-chlorophenyl)-2-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 34408005
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
1-methyl-5-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 35187304

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 170722026) is 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=C(CCn1cnc2c(sc3ccccc32)c1=O)N1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is NLENSPANEQZVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c24-16-5-3-6-17(20(16)25)27-10-12-28(13-11-27)19(30)8-9-29-14-26-21-15-4-1-2-7-18(15)32-22(21)23(29)31/h1-7,14H,8-13H2.
What are the key properties of 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 487.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170722026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).