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

C26H31N3OS2 — CID 166326724

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfanyl]-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)Cc2cc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)ccc2O1
InChIInChI=1S/C26H31N3OS2/c1-26(2)15-17-14-18(10-11-20(17)30-26)31-24-23-19-8-4-5-9-21(19)32-25(23)28-22(27-24)16-29-12-6-3-7-13-29/h10-11,14H,3-9,12-13,15-16H2,1-2H3
InChIKeyMFSGLQMQPOFGIV-UHFFFAOYSA-N
MW465.69 g/mol
LogP6.42
Rot. Bonds4

About 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

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 (PubChem CID 166326724) has the molecular formula C26H31N3OS2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfanyl]-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID166326724
Molecular FormulaC26H31N3OS2
Molecular Weight465.69 g/mol
Exact Mass465.19
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfanyl]-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)Cc2cc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)ccc2O1
InChIInChI=1S/C26H31N3OS2/c1-26(2)15-17-14-18(10-11-20(17)30-26)31-24-23-19-8-4-5-9-21(19)32-25(23)28-22(27-24)16-29-12-6-3-7-13-29/h10-11,14H,3-9,12-13,15-16H2,1-2H3
InChIKeyMFSGLQMQPOFGIV-UHFFFAOYSA-N
XLogP6.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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-[[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
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 4846404
(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7063419
N-methyl-2-[methyl-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 17420855
4-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 55346875
4-chloro-7-methyl-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3473256
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 2620669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2cc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)ccc2O1.
What is the InChIKey of 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?
The InChIKey is MFSGLQMQPOFGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS2/c1-26(2)15-17-14-18(10-11-20(17)30-26)31-24-23-19-8-4-5-9-21(19)32-25(23)28-22(27-24)16-29-12-6-3-7-13-29/h10-11,14H,3-9,12-13,15-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 465.69 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166326724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).