4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

C34H35BrN6O3S3 — CID 166353357

IUPAC4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCC(C)Cn1c(Sc2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C34H35BrN6O3S3/c1-22(2)21-41-31(24-6-5-7-26(20-24)47(42,43)40-16-18-44-19-17-40)38-39-34(41)46-33-30-27-8-3-4-9-28(27)45-32(30)36-29(37-33)15-12-23-10-13-25(35)14-11-23/h5-7,10-15,20,22H,3-4,8-9,16-19,21H2,1-2H3/b15-12+
InChIKeyNEWFFLLCTWYQIK-NTCAYCPXSA-N
MW751.80 g/mol
LogP7.59
Rot. Bonds9

About 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 166353357) has the molecular formula C34H35BrN6O3S3 and a molecular weight of 751.80 g/mol. Its IUPAC name is 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID166353357
Molecular FormulaC34H35BrN6O3S3
Molecular Weight751.80 g/mol
Exact Mass750.11
IUPAC Name4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCC(C)Cn1c(Sc2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C34H35BrN6O3S3/c1-22(2)21-41-31(24-6-5-7-26(20-24)47(42,43)40-16-18-44-19-17-40)38-39-34(41)46-33-30-27-8-3-4-9-28(27)45-32(30)36-29(37-33)15-12-23-10-13-25(35)14-11-23/h5-7,10-15,20,22H,3-4,8-9,16-19,21H2,1-2H3/b15-12+
InChIKeyNEWFFLLCTWYQIK-NTCAYCPXSA-N
XLogP7.59
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine with MolForge

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Related Compounds

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638
3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46808443
4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 3503191
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 51285644
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275310
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 166353357) is 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is CC(C)Cn1c(Sc2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c23)CCCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is NEWFFLLCTWYQIK-NTCAYCPXSA-N. The full InChI is InChI=1S/C34H35BrN6O3S3/c1-22(2)21-41-31(24-6-5-7-26(20-24)47(42,43)40-16-18-44-19-17-40)38-39-34(41)46-33-30-27-8-3-4-9-28(27)45-32(30)36-29(37-33)15-12-23-10-13-25(35)14-11-23/h5-7,10-15,20,22H,3-4,8-9,16-19,21H2,1-2H3/b15-12+.
What are the key properties of 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 751.80 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 166353357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).