[4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate

C26H29N3O3S3 — CID 129266602

IUPAC[4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C26H29N3O3S3/c1-4-5-13-35(31)26-24(27)23-19(14-20(28-25(23)34-26)21-7-6-12-33-21)18-10-8-17(9-11-18)16-32-22(30)15-29(2)3/h6-12,14H,4-5,13,15-16,27H2,1-3H3
InChIKeyOTPLNXROVVKZQF-UHFFFAOYSA-N
MW527.74 g/mol
LogP5.79
Rot. Bonds10

About [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate

[4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate (PubChem CID 129266602) has the molecular formula C26H29N3O3S3 and a molecular weight of 527.74 g/mol. Its IUPAC name is [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate
PubChem CID129266602
Molecular FormulaC26H29N3O3S3
Molecular Weight527.74 g/mol
Exact Mass527.14
IUPAC Name[4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate
SMILESCCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C26H29N3O3S3/c1-4-5-13-35(31)26-24(27)23-19(14-20(28-25(23)34-26)21-7-6-12-33-21)18-10-8-17(9-11-18)16-32-22(30)15-29(2)3/h6-12,14H,4-5,13,15-16,27H2,1-3H3
InChIKeyOTPLNXROVVKZQF-UHFFFAOYSA-N
XLogP5.79
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate?
The IUPAC name of [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate (CID 129266602) is [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate is CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N.
What is the InChIKey of [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate?
The InChIKey is OTPLNXROVVKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S3/c1-4-5-13-35(31)26-24(27)23-19(14-20(28-25(23)34-26)21-7-6-12-33-21)18-10-8-17(9-11-18)16-32-22(30)15-29(2)3/h6-12,14H,4-5,13,15-16,27H2,1-3H3.
What are the key properties of [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate?
[4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate has a molecular weight of 527.74 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 129266602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).