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

C23H28N4OS2 — CID 56927114

IUPAC4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(Sc2nc(CN3CCN(C)CC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H28N4OS2/c1-26-11-13-27(14-12-26)15-20-24-22(29-17-9-7-16(28-2)8-10-17)21-18-5-3-4-6-19(18)30-23(21)25-20/h7-10H,3-6,11-15H2,1-2H3
InChIKeyDWXDDDOKNXVFNG-UHFFFAOYSA-N
MW440.64 g/mol
LogP4.48
Rot. Bonds5

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

4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 56927114) has the molecular formula C23H28N4OS2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID56927114
Molecular FormulaC23H28N4OS2
Molecular Weight440.64 g/mol
Exact Mass440.17
IUPAC Name4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(Sc2nc(CN3CCN(C)CC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H28N4OS2/c1-26-11-13-27(14-12-26)15-20-24-22(29-17-9-7-16(28-2)8-10-17)21-18-5-3-4-6-19(18)30-23(21)25-20/h7-10H,3-6,11-15H2,1-2H3
InChIKeyDWXDDDOKNXVFNG-UHFFFAOYSA-N
XLogP4.48
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 56927008
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-[(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
N-[(4-methoxyphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2395820
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124
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
N-[(2,5-dimethoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55545151
4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 4794885
4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4011999
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 56927114) is 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(Sc2nc(CN3CCN(C)CC3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DWXDDDOKNXVFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS2/c1-26-11-13-27(14-12-26)15-20-24-22(29-17-9-7-16(28-2)8-10-17)21-18-5-3-4-6-19(18)30-23(21)25-20/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 440.64 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 56927114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).