3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide

C46H48N8O4S6 — CID 129279586

IUPAC3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)Cc4cnc(-c5cc(-c6cccc(C(=O)NCCO)c6)c6c(N)c(S(=O)CCCC)sc6n5)s4)cc3)c2c1N
InChIInChI=1S/C46H48N8O4S6/c1-4-6-19-63(57)45-38(47)36-32(22-34(52-43(36)61-45)41-50-16-18-59-41)28-13-11-27(12-14-28)25-54(3)26-31-24-51-42(60-31)35-23-33(29-9-8-10-30(21-29)40(56)49-15-17-55)37-39(48)46(62-44(37)53-35)64(58)20-7-5-2/h8-14,16,18,21-24,55H,4-7,15,17,19-20,25-26,47-48H2,1-3H3,(H,49,56)
InChIKeyPGWKZGAOWPLCEL-UHFFFAOYSA-N
MW969.34 g/mol
LogP9.82
Rot. Bonds19

About 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide

3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 129279586) has the molecular formula C46H48N8O4S6 and a molecular weight of 969.34 g/mol. Its IUPAC name is 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID129279586
Molecular FormulaC46H48N8O4S6
Molecular Weight969.34 g/mol
Exact Mass968.21
IUPAC Name3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)Cc4cnc(-c5cc(-c6cccc(C(=O)NCCO)c6)c6c(N)c(S(=O)CCCC)sc6n5)s4)cc3)c2c1N
InChIInChI=1S/C46H48N8O4S6/c1-4-6-19-63(57)45-38(47)36-32(22-34(52-43(36)61-45)41-50-16-18-59-41)28-13-11-27(12-14-28)25-54(3)26-31-24-51-42(60-31)35-23-33(29-9-8-10-30(21-29)40(56)49-15-17-55)37-39(48)46(62-44(37)53-35)64(58)20-7-5-2/h8-14,16,18,21-24,55H,4-7,15,17,19-20,25-26,47-48H2,1-3H3,(H,49,56)
InChIKeyPGWKZGAOWPLCEL-UHFFFAOYSA-N
XLogP9.82
TPSA190.31 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.34
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (CID 129279586) is 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)Cc4cnc(-c5cc(-c6cccc(C(=O)NCCO)c6)c6c(N)c(S(=O)CCCC)sc6n5)s4)cc3)c2c1N.
What is the InChIKey of 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is PGWKZGAOWPLCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N8O4S6/c1-4-6-19-63(57)45-38(47)36-32(22-34(52-43(36)61-45)41-50-16-18-59-41)28-13-11-27(12-14-28)25-54(3)26-31-24-51-42(60-31)35-23-33(29-9-8-10-30(21-29)40(56)49-15-17-55)37-39(48)46(62-44(37)53-35)64(58)20-7-5-2/h8-14,16,18,21-24,55H,4-7,15,17,19-20,25-26,47-48H2,1-3H3,(H,49,56).
What are the key properties of 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?
3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 969.34 g/mol, XLogP of 9.82, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-6-[5-[[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 129279586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).