3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide

C32H28ClN7O2S3 — CID 167959725

IUPAC3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide
SMILESCC1CCc2c(sc3nc(CSc4nnc(-c5cccc(S(=O)(=O)Nc6ccccc6Cl)c5)n4-c4ccccc4)nc(N)c23)C1
InChIInChI=1S/C32H28ClN7O2S3/c1-19-14-15-23-26(16-19)44-31-28(23)29(34)35-27(36-31)18-43-32-38-37-30(40(32)21-9-3-2-4-10-21)20-8-7-11-22(17-20)45(41,42)39-25-13-6-5-12-24(25)33/h2-13,17,19,39H,14-16,18H2,1H3,(H2,34,35,36)
InChIKeyIPOZPMNIARORGQ-UHFFFAOYSA-N
MW674.28 g/mol
LogP7.39
Rot. Bonds8

About 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide

3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide (PubChem CID 167959725) has the molecular formula C32H28ClN7O2S3 and a molecular weight of 674.28 g/mol. Its IUPAC name is 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide
PubChem CID167959725
Molecular FormulaC32H28ClN7O2S3
Molecular Weight674.28 g/mol
Exact Mass673.12
IUPAC Name3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide
SMILESCC1CCc2c(sc3nc(CSc4nnc(-c5cccc(S(=O)(=O)Nc6ccccc6Cl)c5)n4-c4ccccc4)nc(N)c23)C1
InChIInChI=1S/C32H28ClN7O2S3/c1-19-14-15-23-26(16-19)44-31-28(23)29(34)35-27(36-31)18-43-32-38-37-30(40(32)21-9-3-2-4-10-21)20-8-7-11-22(17-20)45(41,42)39-25-13-6-5-12-24(25)33/h2-13,17,19,39H,14-16,18H2,1H3,(H2,34,35,36)
InChIKeyIPOZPMNIARORGQ-UHFFFAOYSA-N
XLogP7.39
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.28
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55458900
N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 5096610
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 46658488
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658670
5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
7-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55458902
2-[4-[2-[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30636430
N-(2,4-dichlorophenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640291
5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 25463630
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806
3-[(3,4-dichlorophenyl)methylsulfanyl]-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3821503
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide (CID 167959725) is 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide is CC1CCc2c(sc3nc(CSc4nnc(-c5cccc(S(=O)(=O)Nc6ccccc6Cl)c5)n4-c4ccccc4)nc(N)c23)C1.
What is the InChIKey of 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide?
The InChIKey is IPOZPMNIARORGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN7O2S3/c1-19-14-15-23-26(16-19)44-31-28(23)29(34)35-27(36-31)18-43-32-38-37-30(40(32)21-9-3-2-4-10-21)20-8-7-11-22(17-20)45(41,42)39-25-13-6-5-12-24(25)33/h2-13,17,19,39H,14-16,18H2,1H3,(H2,34,35,36).
What are the key properties of 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide?
3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide has a molecular weight of 674.28 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 167959725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).