11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine

C18H18N4OS2 — CID 176898332

IUPAC11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine
SMILESCCCCS(=O)c1sc2c(nc(-c3ccccc3)n3ccnc23)c1N
InChIInChI=1S/C18H18N4OS2/c1-2-3-11-25(23)18-13(19)14-15(24-18)17-20-9-10-22(17)16(21-14)12-7-5-4-6-8-12/h4-10H,2-3,11,19H2,1H3
InChIKeyAMLXOLAVJSWNAR-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.10
Rot. Bonds5

About 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine

11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine (PubChem CID 176898332) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine.

Molecular Properties

Compound Name11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine
PubChem CID176898332
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine
SMILESCCCCS(=O)c1sc2c(nc(-c3ccccc3)n3ccnc23)c1N
InChIInChI=1S/C18H18N4OS2/c1-2-3-11-25(23)18-13(19)14-15(24-18)17-20-9-10-22(17)16(21-14)12-7-5-4-6-8-12/h4-10H,2-3,11,19H2,1H3
InChIKeyAMLXOLAVJSWNAR-UHFFFAOYSA-N
XLogP4.10
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine with MolForge

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Launch Full Analysis

Related Compounds

6-butylsulfinyl-3-phenylthieno[2,3-b]pyrazin-7-amine
CID 135387523
6-butylsulfinyl-2-phenylthieno[2,3-b]pyrazin-7-amine
CID 176898306
6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine
CID 90051604
6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485859
6-[(S)-butylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
CID 142485744
2-butylsulfinyl-6-[2-(methylamino)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485864
4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid
CID 176898350
2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 3337992
bis(1-methyl-2-phenylimidazole);pentane
CID 134304641
2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-3-amine;2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine;2-[(R)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-pyridin-3-ylthieno[2,3-b]pyridin-3-amine;2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine;2-[(R)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine
CID 161328205
2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine
CID 142485919
3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile
CID 142485898

Frequently Asked Questions

What is the IUPAC name of 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine?
The IUPAC name of 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine (CID 176898332) is 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine.
What is the SMILES notation for 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine?
The canonical SMILES for 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine is CCCCS(=O)c1sc2c(nc(-c3ccccc3)n3ccnc23)c1N.
What is the InChIKey of 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine?
The InChIKey is AMLXOLAVJSWNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-2-3-11-25(23)18-13(19)14-15(24-18)17-20-9-10-22(17)16(21-14)12-7-5-4-6-8-12/h4-10H,2-3,11,19H2,1H3.
What are the key properties of 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine?
11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine has a molecular weight of 370.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine is sourced from PubChem (CID 176898332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).