2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid

C21H23N3O2S2 — CID 91966024

IUPAC2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1nc(Cc2ccccc2)nc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C21H23N3O2S2/c1-27-11-10-15(21(25)26)22-19-18-14-8-5-9-16(14)28-20(18)24-17(23-19)12-13-6-3-2-4-7-13/h2-4,6-7,15H,5,8-12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyLSEBVDIJFGRKLN-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.39
Rot. Bonds8

About 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid

2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 91966024) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID91966024
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1nc(Cc2ccccc2)nc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C21H23N3O2S2/c1-27-11-10-15(21(25)26)22-19-18-14-8-5-9-16(14)28-20(18)24-17(23-19)12-13-6-3-2-4-7-13/h2-4,6-7,15H,5,8-12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyLSEBVDIJFGRKLN-UHFFFAOYSA-N
XLogP4.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 3757037
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965854
methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 5048252
10-benzyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965930
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylphenol
CID 91965912
1-N-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 91965766
2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764
3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 91965762
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
10-benzyl-N-(2,4-dichlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965898
10-benzyl-N-[(2-chlorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965954
2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid
CID 23497404

Frequently Asked Questions

What is the IUPAC name of 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid (CID 91966024) is 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid is CSCCC(Nc1nc(Cc2ccccc2)nc2sc3c(c12)CCC3)C(=O)O.
What is the InChIKey of 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LSEBVDIJFGRKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-27-11-10-15(21(25)26)22-19-18-14-8-5-9-16(14)28-20(18)24-17(23-19)12-13-6-3-2-4-7-13/h2-4,6-7,15H,5,8-12H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid?
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 413.57 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 91966024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).