[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate

C51H55N9O6S6 — CID 145170896

About [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate

[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 145170896) has the molecular formula C51H55N9O6S6 and a molecular weight of 1082.46 g/mol. Its IUPAC name is [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 145170896
• Molecular Formula: C51H55N9O6S6
• Molecular Weight: 1082.46 g/mol
• Exact Mass: 1081.26
• IUPAC Name: [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate
• 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/C51H55N9O6S6/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/h8,11-18,24-25,28-29H,3,6-7,9-10,19-23,26-27,52-53H2,1-2,4-5H3,(H,54,61)(H,55,62)
• InChIKey: SSXFZBDSAGHPKD-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 217.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.46
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate (CID 145170896) is [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate 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 [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is SSXFZBDSAGHPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N9O6S6/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/h8,11-18,24-25,28-29H,3,6-7,9-10,19-23,26-27,52-53H2,1-2,4-5H3,(H,54,61)(H,55,62).

What are the key properties of [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate?

[4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 1082.46 g/mol, XLogP of 10.60, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-amino-6-[4-[2-[3-amino-2-butylsulfinyl-4-[4-[2-oxo-2-(prop-2-enylamino)ethoxy]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]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 145170896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).