3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid

C38H34BrN5O6S6 — CID 123219157

IUPAC3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)c(C(=O)OCCCCCS(=O)c3sc4nc(-c5cccs5)cc(C(=O)O)c4c3N)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C38H34BrN5O6S6/c1-2-3-17-55(48)38-30(41)27-25(20-9-11-21(39)12-10-20)28(31(44-33(27)54-38)34-42-13-16-52-34)36(47)50-14-5-4-6-18-56(49)37-29(40)26-22(35(45)46)19-23(43-32(26)53-37)24-8-7-15-51-24/h7-13,15-16,19H,2-6,14,17-18,40-41H2,1H3,(H,45,46)
InChIKeyHEAJKXJRNSQNCR-UHFFFAOYSA-N
MW929.02 g/mol
LogP10.09
Rot. Bonds16

About 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid

3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid (PubChem CID 123219157) has the molecular formula C38H34BrN5O6S6 and a molecular weight of 929.02 g/mol. Its IUPAC name is 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid
PubChem CID123219157
Molecular FormulaC38H34BrN5O6S6
Molecular Weight929.02 g/mol
Exact Mass927.00
IUPAC Name3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)c(C(=O)OCCCCCS(=O)c3sc4nc(-c5cccs5)cc(C(=O)O)c4c3N)c(-c3ccc(Br)cc3)c2c1N
InChIInChI=1S/C38H34BrN5O6S6/c1-2-3-17-55(48)38-30(41)27-25(20-9-11-21(39)12-10-20)28(31(44-33(27)54-38)34-42-13-16-52-34)36(47)50-14-5-4-6-18-56(49)37-29(40)26-22(35(45)46)19-23(43-32(26)53-37)24-8-7-15-51-24/h7-13,15-16,19H,2-6,14,17-18,40-41H2,1H3,(H,45,46)
InChIKeyHEAJKXJRNSQNCR-UHFFFAOYSA-N
XLogP10.09
TPSA188.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.02
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid (CID 123219157) is 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid is CCCCS(=O)c1sc2nc(-c3nccs3)c(C(=O)OCCCCCS(=O)c3sc4nc(-c5cccs5)cc(C(=O)O)c4c3N)c(-c3ccc(Br)cc3)c2c1N.
What is the InChIKey of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?
The InChIKey is HEAJKXJRNSQNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34BrN5O6S6/c1-2-3-17-55(48)38-30(41)27-25(20-9-11-21(39)12-10-20)28(31(44-33(27)54-38)34-42-13-16-52-34)36(47)50-14-5-4-6-18-56(49)37-29(40)26-22(35(45)46)19-23(43-32(26)53-37)24-8-7-15-51-24/h7-13,15-16,19H,2-6,14,17-18,40-41H2,1H3,(H,45,46).
What are the key properties of 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid?
3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid has a molecular weight of 929.02 g/mol, XLogP of 10.09, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-[3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carbonyl]oxypentylsulfinyl]-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 123219157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).