3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane

C31H48N4O2S3 — CID 144839715

IUPAC3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane
SMILESCC.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)c3)c2c1N.CCN(C)C
InChIInChI=1S/C21H19N3O2S3.C4H11N.3C2H6/c1-2-3-8-28-21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-9-27-18;1-4-5(2)3;3*1-2/h4-7,9-11H,2-3,8,22H2,1H3,(H,25,26);4H2,1-3H3;3*1-2H3
InChIKeyHYRAVWRTAJKLFB-UHFFFAOYSA-N
MW604.95 g/mol
LogP9.91
Rot. Bonds8

About 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane

3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane (PubChem CID 144839715) has the molecular formula C31H48N4O2S3 and a molecular weight of 604.95 g/mol. Its IUPAC name is 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane.

Molecular Properties

Compound Name3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane
PubChem CID144839715
Molecular FormulaC31H48N4O2S3
Molecular Weight604.95 g/mol
Exact Mass604.29
IUPAC Name3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane
SMILESCC.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)c3)c2c1N.CCN(C)C
InChIInChI=1S/C21H19N3O2S3.C4H11N.3C2H6/c1-2-3-8-28-21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-9-27-18;1-4-5(2)3;3*1-2/h4-7,9-11H,2-3,8,22H2,1H3,(H,25,26);4H2,1-3H3;3*1-2H3
InChIKeyHYRAVWRTAJKLFB-UHFFFAOYSA-N
XLogP9.91
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.95
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane?
The IUPAC name of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane (CID 144839715) is 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane.
What is the SMILES notation for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane?
The canonical SMILES for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane is CC.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)O)c3)c2c1N.CCN(C)C.
What is the InChIKey of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane?
The InChIKey is HYRAVWRTAJKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S3.C4H11N.3C2H6/c1-2-3-8-28-21-17(22)16-14(12-5-4-6-13(10-12)20(25)26)11-15(24-19(16)29-21)18-23-7-9-27-18;1-4-5(2)3;3*1-2/h4-7,9-11H,2-3,8,22H2,1H3,(H,25,26);4H2,1-3H3;3*1-2H3.
What are the key properties of 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane?
3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane has a molecular weight of 604.95 g/mol, XLogP of 9.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;N,N-dimethylethanamine;ethane is sourced from PubChem (CID 144839715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).