9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene

C18H17N5OS3 — CID 129280481

IUPAC9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc3c2c1[nH]n1c(C)ncc31
InChIInChI=1S/C18H17N5OS3/c1-3-4-7-27(24)18-15-14-11(13-9-20-10(2)23(13)22-15)8-12(21-17(14)26-18)16-19-5-6-25-16/h5-6,8-9,22H,3-4,7H2,1-2H3
InChIKeyHWPKNFVRELANKR-UHFFFAOYSA-N
MW415.57 g/mol
LogP4.76
Rot. Bonds5

About 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene

9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene (PubChem CID 129280481) has the molecular formula C18H17N5OS3 and a molecular weight of 415.57 g/mol. Its IUPAC name is 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene.

Molecular Properties

Compound Name9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene
PubChem CID129280481
Molecular FormulaC18H17N5OS3
Molecular Weight415.57 g/mol
Exact Mass415.06
IUPAC Name9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc3c2c1[nH]n1c(C)ncc31
InChIInChI=1S/C18H17N5OS3/c1-3-4-7-27(24)18-15-14-11(13-9-20-10(2)23(13)22-15)8-12(21-17(14)26-18)16-19-5-6-25-16/h5-6,8-9,22H,3-4,7H2,1-2H3
InChIKeyHWPKNFVRELANKR-UHFFFAOYSA-N
XLogP4.76
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[Butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 129281194
6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
2-Butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051828
2-butylsulfinyl-4-(2-methyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051872
2-Butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051895
2-Butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051906
2-Butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
CID 118059021
6-Butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine
CID 118059048
4-(2,3-Dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059050
4-(2,3-Dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059107

Frequently Asked Questions

What is the IUPAC name of 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene?
The IUPAC name of 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene (CID 129280481) is 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene.
What is the SMILES notation for 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene?
The canonical SMILES for 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene is CCCCS(=O)c1sc2nc(-c3nccs3)cc3c2c1[nH]n1c(C)ncc31.
What is the InChIKey of 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene?
The InChIKey is HWPKNFVRELANKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS3/c1-3-4-7-27(24)18-15-14-11(13-9-20-10(2)23(13)22-15)8-12(21-17(14)26-18)16-19-5-6-25-16/h5-6,8-9,22H,3-4,7H2,1-2H3.
What are the key properties of 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene?
9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene has a molecular weight of 415.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butylsulfinyl-5-methyl-13-(1,3-thiazol-2-yl)-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,4,8,11(15),12-hexaene is sourced from PubChem (CID 129280481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).