3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C22H21ClN4O2S — CID 14952970

IUPAC3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(sc3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O2S/c23-15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-21(28)20-19(24-22(27)29)17-3-1-2-4-18(17)30-20/h1-8H,9-14H2,(H,24,29)
InChIKeyDFWBEDKHBBFTPX-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.38
Rot. Bonds4

About 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 14952970) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID14952970
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(sc3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN4O2S/c23-15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-21(28)20-19(24-22(27)29)17-3-1-2-4-18(17)30-20/h1-8H,9-14H2,(H,24,29)
InChIKeyDFWBEDKHBBFTPX-UHFFFAOYSA-N
XLogP3.38
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 10597518
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
CID 10812948
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 10674
3-(2-morpholin-4-ylethyl)-1,3-benzothiazine-2,4-dione
CID 3780799
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one
CID 57158735
3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 4581357
3-[3-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10601380
1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 16804670
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 118727897
3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione
CID 10138070

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 14952970) is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2c(sc3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DFWBEDKHBBFTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c23-15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-21(28)20-19(24-22(27)29)17-3-1-2-4-18(17)30-20/h1-8H,9-14H2,(H,24,29).
What are the key properties of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 440.96 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 14952970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).