2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C22H26N4S2 — CID 56927008

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCN1CCN(Cc2nc(Sc3ccccc3)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C22H26N4S2/c1-25-11-13-26(14-12-25)15-19-23-21(27-16-7-3-2-4-8-16)20-17-9-5-6-10-18(17)28-22(20)24-19/h2-4,7-8H,5-6,9-15H2,1H3
InChIKeyDFPJSCJAWNAQRG-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.47
Rot. Bonds4

About 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 56927008) has the molecular formula C22H26N4S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID56927008
Molecular FormulaC22H26N4S2
Molecular Weight410.61 g/mol
Exact Mass410.16
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCN1CCN(Cc2nc(Sc3ccccc3)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C22H26N4S2/c1-25-11-13-26(14-12-25)15-19-23-21(27-16-7-3-2-4-8-16)20-17-9-5-6-10-18(17)28-22(20)24-19/h2-4,7-8H,5-6,9-15H2,1H3
InChIKeyDFPJSCJAWNAQRG-UHFFFAOYSA-N
XLogP4.47
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 56927114
10-[(4-ethylpiperazin-1-yl)methyl]-12-(4-fluorophenyl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 56927163
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124
4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfanyl]-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 166326724
4-[[12-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]methyl]morpholine
CID 9112422
4-[[4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 46558395
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373
2-ethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1039342
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
4-[[12-(3,4-dihydro-1H-isoquinolin-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9196243

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 56927008) is 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CN1CCN(Cc2nc(Sc3ccccc3)c3c4c(sc3n2)CCCC4)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DFPJSCJAWNAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S2/c1-25-11-13-26(14-12-25)15-19-23-21(27-16-7-3-2-4-8-16)20-17-9-5-6-10-18(17)28-22(20)24-19/h2-4,7-8H,5-6,9-15H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 410.61 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 56927008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).