2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C35H27IN10O2S6 — CID 142485808

IUPAC2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(-c4csc(-c5cc6c7c(c(S(=O)CCCI)sc7n5)Nc5ncncc5-6)n4)cn3)c2c1N
InChIInChI=1S/C35H27IN10O2S6/c1-2-3-8-53(47)34-27(37)25-18(11-20(43-32(25)51-34)30-39-6-7-49-30)22-13-41-23(14-40-22)24-15-50-31(45-24)21-10-17-19-12-38-16-42-29(19)46-28-26(17)33(44-21)52-35(28)54(48)9-4-5-36/h6-7,10-16H,2-5,8-9,37H2,1H3,(H,38,42,46)
InChIKeyWKKYHLKXYFYIBO-UHFFFAOYSA-N
MW938.97 g/mol
LogP9.21
Rot. Bonds12

About 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 142485808) has the molecular formula C35H27IN10O2S6 and a molecular weight of 938.97 g/mol. Its IUPAC name is 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID142485808
Molecular FormulaC35H27IN10O2S6
Molecular Weight938.97 g/mol
Exact Mass937.97
IUPAC Name2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(-c4csc(-c5cc6c7c(c(S(=O)CCCI)sc7n5)Nc5ncncc5-6)n4)cn3)c2c1N
InChIInChI=1S/C35H27IN10O2S6/c1-2-3-8-53(47)34-27(37)25-18(11-20(43-32(25)51-34)30-39-6-7-49-30)22-13-41-23(14-40-22)24-15-50-31(45-24)21-10-17-19-12-38-16-42-29(19)46-28-26(17)33(44-21)52-35(28)54(48)9-4-5-36/h6-7,10-16H,2-5,8-9,37H2,1H3,(H,38,42,46)
InChIKeyWKKYHLKXYFYIBO-UHFFFAOYSA-N
XLogP9.21
TPSA175.31 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.97
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine with MolForge

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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
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
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
2-Butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122624309
2-Butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122635071
2-[(S)-butylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 129281193
2-Butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 91755019
4-(1-Methylimidazol-2-yl)-2-propylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051940

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 142485808) is 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(-c4csc(-c5cc6c7c(c(S(=O)CCCI)sc7n5)Nc5ncncc5-6)n4)cn3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is WKKYHLKXYFYIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27IN10O2S6/c1-2-3-8-53(47)34-27(37)25-18(11-20(43-32(25)51-34)30-39-6-7-49-30)22-13-41-23(14-40-22)24-15-50-31(45-24)21-10-17-19-12-38-16-42-29(19)46-28-26(17)33(44-21)52-35(28)54(48)9-4-5-36/h6-7,10-16H,2-5,8-9,37H2,1H3,(H,38,42,46).
What are the key properties of 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 938.97 g/mol, XLogP of 9.21, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-[5-[2-[10-(3-iodopropylsulfinyl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaen-14-yl]-1,3-thiazol-4-yl]pyrazin-2-yl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 142485808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).