3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane

C96H115N15O8S12 — CID 160916714

About 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane (PubChem CID 160916714) has the molecular formula C96H115N15O8S12 and a molecular weight of 1991.88 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane.

Molecular Properties

• Compound Name: 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane
• PubChem CID: 160916714
• Molecular Formula: C96H115N15O8S12
• Molecular Weight: 1991.88 g/mol
• Exact Mass: 1989.57
• IUPAC Name: 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane
• SMILES: C.C.C.C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CO)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)=O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCN(C)C)c3)c2c1N
• InChI: InChI=1S/C25H29N5O2S3.C23H26N4OS3.C23H23N3O3S3.C21H21N3O2S3.4CH4/c1-4-5-13-35(32)25-21(26)20-18(15-19(29-24(20)34-25)23-28-10-12-33-23)16-7-6-8-17(14-16)22(31)27-9-11-30(2)3;1-4-5-12-31(28)23-20(24)19-17(16-8-6-15(7-9-16)14-27(2)3)13-18(26-22(19)30-23)21-25-10-11-29-21;1-3-4-11-32(28)23-20(24)19-17(16-7-5-15(6-8-16)13-29-14(2)27)12-18(26-22(19)31-23)21-25-9-10-30-21;1-2-3-10-29(26)21-18(22)17-15(14-6-4-13(12-25)5-7-14)11-16(24-20(17)28-21)19-23-8-9-27-19;;;;/h6-8,10,12,14-15H,4-5,9,11,13,26H2,1-3H3,(H,27,31);6-11,13H,4-5,12,14,24H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;4-9,11,25H,2-3,10,12,22H2,1H3;4*1H4
• InChIKey: SRMMPOQJOISSIV-UHFFFAOYSA-N
• XLogP: 23.76
• TPSA: 357.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.88
LogP ≤ 5	23.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane?

The IUPAC name of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane (CID 160916714) is 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane.

What is the SMILES notation for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane?

The canonical SMILES for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane is C.C.C.C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CO)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)=O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCN(C)C)c3)c2c1N.

What is the InChIKey of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane?

The InChIKey is SRMMPOQJOISSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S3.C23H26N4OS3.C23H23N3O3S3.C21H21N3O2S3.4CH4/c1-4-5-13-35(32)25-21(26)20-18(15-19(29-24(20)34-25)23-28-10-12-33-23)16-7-6-8-17(14-16)22(31)27-9-11-30(2)3;1-4-5-12-31(28)23-20(24)19-17(16-8-6-15(7-9-16)14-27(2)3)13-18(26-22(19)30-23)21-25-10-11-29-21;1-3-4-11-32(28)23-20(24)19-17(16-7-5-15(6-8-16)13-29-14(2)27)12-18(26-22(19)31-23)21-25-9-10-30-21;1-2-3-10-29(26)21-18(22)17-15(14-6-4-13(12-25)5-7-14)11-16(24-20(17)28-21)19-23-8-9-27-19;;;;/h6-8,10,12,14-15H,4-5,9,11,13,26H2,1-3H3,(H,27,31);6-11,13H,4-5,12,14,24H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;4-9,11,25H,2-3,10,12,22H2,1H3;4*1H4.

What are the key properties of 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane?

3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane has a molecular weight of 1991.88 g/mol, XLogP of 23.76, 33 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-[2-(dimethylamino)ethyl]benzamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methane is sourced from PubChem (CID 160916714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).