2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide

C51H57N9O6S6 — CID 142485911

About 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide

2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide (PubChem CID 142485911) has the molecular formula C51H57N9O6S6 and a molecular weight of 1084.48 g/mol. Its IUPAC name is 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide
• PubChem CID: 142485911
• Molecular Formula: C51H57N9O6S6
• Molecular Weight: 1084.48 g/mol
• Exact Mass: 1083.28
• IUPAC Name: 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)COc1ccc(-c2cc(-c3nc(-c4csc(-c5cc(-c6ccc(COC(O)NCCN(C)C)cc6)c6c(N)c(S(=O)CCCC)sc6n5)n4)cs3)nc3sc(S(=O)CCCC)c(N)c23)cc1
• InChI: InChI=1S/C51H57N9O6S6/c1-6-9-22-71(63)49-43(52)41-34(31-13-11-30(12-14-31)26-66-51(62)55-20-21-60(4)5)24-36(56-47(41)69-49)45-58-38(28-67-45)39-29-68-46(59-39)37-25-35(32-15-17-33(18-16-32)65-27-40(61)54-19-8-3)42-44(53)50(70-48(42)57-37)72(64)23-10-7-2/h8,11-18,24-25,28-29,51,55,62H,3,6-7,9-10,19-23,26-27,52-53H2,1-2,4-5H3,(H,54,61)
• InChIKey: KRHYQKNMXNGPII-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 220.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.48
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?

The IUPAC name of 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide (CID 142485911) is 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc(-c2cc(-c3nc(-c4csc(-c5cc(-c6ccc(COC(O)NCCN(C)C)cc6)c6c(N)c(S(=O)CCCC)sc6n5)n4)cs3)nc3sc(S(=O)CCCC)c(N)c23)cc1.

What is the InChIKey of 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?

The InChIKey is KRHYQKNMXNGPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N9O6S6/c1-6-9-22-71(63)49-43(52)41-34(31-13-11-30(12-14-31)26-66-51(62)55-20-21-60(4)5)24-36(56-47(41)69-49)45-58-38(28-67-45)39-29-68-46(59-39)37-25-35(32-15-17-33(18-16-32)65-27-40(61)54-19-8-3)42-44(53)50(70-48(42)57-37)72(64)23-10-7-2/h8,11-18,24-25,28-29,51,55,62H,3,6-7,9-10,19-23,26-27,52-53H2,1-2,4-5H3,(H,54,61).

What are the key properties of 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide?

2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide has a molecular weight of 1084.48 g/mol, XLogP of 9.76, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[[[2-(dimethylamino)ethylamino]-hydroxymethoxy]methyl]phenyl]thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 142485911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).