1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C23H25ClN4OS2 — CID 2563740

IUPAC1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H25ClN4OS2/c1-15(29)27-10-12-28(13-11-27)22-21-18-4-2-3-5-19(18)31-23(21)26-20(25-22)14-30-17-8-6-16(24)7-9-17/h6-9H,2-5,10-14H2,1H3
InChIKeyDVNYADSWURITKP-UHFFFAOYSA-N
MW473.07 g/mol
LogP5.18
Rot. Bonds4

About 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 2563740) has the molecular formula C23H25ClN4OS2 and a molecular weight of 473.07 g/mol. Its IUPAC name is 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID2563740
Molecular FormulaC23H25ClN4OS2
Molecular Weight473.07 g/mol
Exact Mass472.12
IUPAC Name1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H25ClN4OS2/c1-15(29)27-10-12-28(13-11-27)22-21-18-4-2-3-5-19(18)31-23(21)26-20(25-22)14-30-17-8-6-16(24)7-9-17/h6-9H,2-5,10-14H2,1H3
InChIKeyDVNYADSWURITKP-UHFFFAOYSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.07
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-[4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2107166
1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide
CID 60507616
2-[1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497754
4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
CID 26452903
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
2-(4-chlorophenoxy)-1-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799579
(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 2106349
2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965843
(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799534
12-(4-methyl-1,4-diazepan-4-ium-1-yl)-10-(phenylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9311465
10-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 17403407
12-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477883

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 2563740) is 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DVNYADSWURITKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS2/c1-15(29)27-10-12-28(13-11-27)22-21-18-4-2-3-5-19(18)31-23(21)26-20(25-22)14-30-17-8-6-16(24)7-9-17/h6-9H,2-5,10-14H2,1H3.
What are the key properties of 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 473.07 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2563740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).