[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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate
CID 158245330
2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 3337992
4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate
CID 134194395
4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutyl acetate
CID 118050655
4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol
CID 118050770
2-benzylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;2-hexylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;2-[methyl(methylidene)-λ4-sulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;2-pentylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 157257517
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 161446948
3-amino-2-butylsulfinyl-N,N-dimethyl-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxamide;hexa-1,2,3,4,5-pentaene;penta-1,2,3,4-tetraene
CID 157492202
6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485859
5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene
CID 158628602
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
CID 118059010
1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-ethylurea
CID 122624283

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).