2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C30H32N4O3S2 — CID 42794246

IUPAC2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCCC4)CC1
InChIInChI=1S/C30H32N4O3S2/c1-20-9-3-5-11-22(20)34-29(36)27-21-10-4-8-14-25(21)39-28(27)31-30(34)38-19-26(35)33-17-15-32(16-18-33)23-12-6-7-13-24(23)37-2/h3,5-7,9,11-13H,4,8,10,14-19H2,1-2H3
InChIKeyZDHOYDZIVFOXHS-UHFFFAOYSA-N
MW560.75 g/mol
LogP5.08
Rot. Bonds6

About 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42794246) has the molecular formula C30H32N4O3S2 and a molecular weight of 560.75 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42794246
Molecular FormulaC30H32N4O3S2
Molecular Weight560.75 g/mol
Exact Mass560.19
IUPAC Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCCC4)CC1
InChIInChI=1S/C30H32N4O3S2/c1-20-9-3-5-11-22(20)34-29(36)27-21-10-4-8-14-25(21)39-28(27)31-30(34)38-19-26(35)33-17-15-32(16-18-33)23-12-6-7-13-24(23)37-2/h3,5-7,9,11-13H,4,8,10,14-19H2,1-2H3
InChIKeyZDHOYDZIVFOXHS-UHFFFAOYSA-N
XLogP5.08
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(2-methoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2610851
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42794293
N-carbamoyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610825
3-(2-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112774883
3-(2-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2458529
N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610809
11-(2-methoxyphenyl)-10-(2-methylprop-2-enylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1293574
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2379948
N-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 2383356
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27007260

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42794246) is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CCCC4)CC1.
What is the InChIKey of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZDHOYDZIVFOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S2/c1-20-9-3-5-11-22(20)34-29(36)27-21-10-4-8-14-25(21)39-28(27)31-30(34)38-19-26(35)33-17-15-32(16-18-33)23-12-6-7-13-24(23)37-2/h3,5-7,9,11-13H,4,8,10,14-19H2,1-2H3.
What are the key properties of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 560.75 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42794246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).