4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene)

C37H32N4O2S3 — CID 159151695

IUPAC4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene)
SMILESC=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/C23H24N4O2S3.2C7H4/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;2*1-3-5-7-6-4-2/h6-11,13H,4-5,12,24H2,1-3H3;2*1-2H2
InChIKeyKJJLQYJWQKNDQQ-UHFFFAOYSA-N
MW660.89 g/mol
LogP8.43
Rot. Bonds7

About 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene)

4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene) (PubChem CID 159151695) has the molecular formula C37H32N4O2S3 and a molecular weight of 660.89 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;bis(hepta-1,2,3,4,5,6-hexaene).

Molecular Properties

Compound Name4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene)
PubChem CID159151695
Molecular FormulaC37H32N4O2S3
Molecular Weight660.89 g/mol
Exact Mass660.17
IUPAC Name4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene)
SMILESC=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/C23H24N4O2S3.2C7H4/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;2*1-3-5-7-6-4-2/h6-11,13H,4-5,12,24H2,1-3H3;2*1-2H2
InChIKeyKJJLQYJWQKNDQQ-UHFFFAOYSA-N
XLogP8.43
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 58.43
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;bis(hepta-1,2,3,4,5,6-hexaene) 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;bis(hepta-1,2,3,4,5,6-hexaene)?
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;bis(hepta-1,2,3,4,5,6-hexaene) (CID 159151695) is 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene).
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;bis(hepta-1,2,3,4,5,6-hexaene)?
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;bis(hepta-1,2,3,4,5,6-hexaene) is 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;bis(hepta-1,2,3,4,5,6-hexaene)?
The InChIKey is KJJLQYJWQKNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S3.2C7H4/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;2*1-3-5-7-6-4-2/h6-11,13H,4-5,12,24H2,1-3H3;2*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;bis(hepta-1,2,3,4,5,6-hexaene)?
4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide;bis(hepta-1,2,3,4,5,6-hexaene) has a molecular weight of 660.89 g/mol, XLogP of 8.43, 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;bis(hepta-1,2,3,4,5,6-hexaene) is sourced from PubChem (CID 159151695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).