ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H32N4O2S — CID 145481793

IUPACethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC.COc1ccccc1N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C22H26N4O2S.C2H6/c1-28-17-8-4-3-7-16(17)26-12-10-25(11-13-26)14-19-23-21(27)20-15-6-2-5-9-18(15)29-22(20)24-19;1-2/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,23,24,27);1-2H3
InChIKeySADQEBUDGWSHCF-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.22
Rot. Bonds4

About ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 145481793) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID145481793
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Nameethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC.COc1ccccc1N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C22H26N4O2S.C2H6/c1-28-17-8-4-3-7-16(17)26-12-10-25(11-13-26)14-19-23-21(27)20-15-6-2-5-9-18(15)29-22(20)24-19;1-2/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,23,24,27);1-2H3
InChIKeySADQEBUDGWSHCF-UHFFFAOYSA-N
XLogP4.22
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653685
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965
10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
2-[[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30843514
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39567431
2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26453643
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4683509
10-[[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 36910908

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 145481793) is ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC.COc1ccccc1N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SADQEBUDGWSHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.C2H6/c1-28-17-8-4-3-7-16(17)26-12-10-25(11-13-26)14-19-23-21(27)20-15-6-2-5-9-18(15)29-22(20)24-19;1-2/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,23,24,27);1-2H3.
What are the key properties of ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 440.61 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145481793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).