4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene

C38H36N4O2S3 — CID 158968130

IUPAC4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene
SMILESC=C=C=C.C=C=C=C=C.C=C=C=C=C=C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)N(C)C)cc3)c2c1N
InChIInChI=1S/C23H24N4O2S3.C6H4.C5H4.C4H4/c1-4-5-12-32(29)23-19(24)18-16(14-6-8-15(9-7-14)22(28)27(2)3)13-17(26-21(18)31-23)20-25-10-11-30-20;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2/h6-11,13H,4-5,12,24H2,1-3H3;1-2H2;1-2H2;1-2H2
InChIKeyJNLUHJOTMHKCNL-UHFFFAOYSA-N
MW676.93 g/mol
LogP9.08
Rot. Bonds7

About 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene

4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene (PubChem CID 158968130) has the molecular formula C38H36N4O2S3 and a molecular weight of 676.93 g/mol. Its IUPAC name is 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene.

Molecular Properties

Compound Name4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene
PubChem CID158968130
Molecular FormulaC38H36N4O2S3
Molecular Weight676.93 g/mol
Exact Mass676.20
IUPAC Name4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene
SMILESC=C=C=C.C=C=C=C=C.C=C=C=C=C=C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)N(C)C)cc3)c2c1N
InChIInChI=1S/C23H24N4O2S3.C6H4.C5H4.C4H4/c1-4-5-12-32(29)23-19(24)18-16(14-6-8-15(9-7-14)22(28)27(2)3)13-17(26-21(18)31-23)20-25-10-11-30-20;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2/h6-11,13H,4-5,12,24H2,1-3H3;1-2H2;1-2H2;1-2H2
InChIKeyJNLUHJOTMHKCNL-UHFFFAOYSA-N
XLogP9.08
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.93
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene with MolForge

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Related Compounds

5-(1,3-Benzothiazol-5-yl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16117172
5-(1,3-Benzothiazol-5-yl)-13-(dimethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118121
5-(1,3-Benzothiazol-6-yl)-13-(dimethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118124
2-Butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 90051619
Methyl 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate
CID 118058996
2-Butylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059006
Methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate
CID 118059025
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
CID 118059068
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
CID 118059077
4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
CID 118059094
4-[3-Amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
CID 118059095
4-[4-(Aminomethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122624249

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene?
The IUPAC name of 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene (CID 158968130) is 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene.
What is the SMILES notation for 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene?
The canonical SMILES for 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene is C=C=C=C.C=C=C=C=C.C=C=C=C=C=C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)N(C)C)cc3)c2c1N.
What is the InChIKey of 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene?
The InChIKey is JNLUHJOTMHKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S3.C6H4.C5H4.C4H4/c1-4-5-12-32(29)23-19(24)18-16(14-6-8-15(9-7-14)22(28)27(2)3)13-17(26-21(18)31-23)20-25-10-11-30-20;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2/h6-11,13H,4-5,12,24H2,1-3H3;1-2H2;1-2H2;1-2H2.
What are the key properties of 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene?
4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene has a molecular weight of 676.93 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;buta-1,2,3-triene;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene is sourced from PubChem (CID 158968130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).