(2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

C21H24BrN3OS2 — CID 2489106

IUPAC(2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H24BrN3OS2/c1-2-14(11-26)23-20-19-16-5-3-4-6-17(16)28-21(19)25-18(24-20)12-27-15-9-7-13(22)8-10-15/h7-10,14,26H,2-6,11-12H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyFRPVOSCZYZNLIE-CQSZACIVSA-N
MW478.48 g/mol
LogP5.81
Rot. Bonds7

About (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

(2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 2489106) has the molecular formula C21H24BrN3OS2 and a molecular weight of 478.48 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID2489106
Molecular FormulaC21H24BrN3OS2
Molecular Weight478.48 g/mol
Exact Mass477.05
IUPAC Name(2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C21H24BrN3OS2/c1-2-14(11-26)23-20-19-16-5-3-4-6-17(16)28-21(19)25-18(24-20)12-27-15-9-7-13(22)8-10-15/h7-10,14,26H,2-6,11-12H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyFRPVOSCZYZNLIE-CQSZACIVSA-N
XLogP5.81
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol with MolForge

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Related Compounds

(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 2106349
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 35572316
2-[2-[[2-(phenylsulfanylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 31055289
10-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 17403407
10-[(4-chlorophenyl)sulfanylmethyl]-N-(3,5-dimethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2482973
(2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol
CID 32681122
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-10-(phenylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 24607027
3-[[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137271822
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 3757037
N-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55044675

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (CID 2489106) is (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(CSc2ccc(Br)cc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is FRPVOSCZYZNLIE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24BrN3OS2/c1-2-14(11-26)23-20-19-16-5-3-4-6-17(16)28-21(19)25-18(24-20)12-27-15-9-7-13(22)8-10-15/h7-10,14,26H,2-6,11-12H2,1H3,(H,23,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
(2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 478.48 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 2489106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).