3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide

C27H30N4O3S2 — CID 22431153

IUPAC3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCOCCCNC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3sccc3C)c2c1N
InChIInChI=1S/C27H30N4O3S2/c1-14-7-8-18(16(3)13-14)31-25(32)19-17(4)30-27-21(20(19)23-15(2)9-12-35-23)22(28)24(36-27)26(33)29-10-6-11-34-5/h7-9,12-13H,6,10-11,28H2,1-5H3,(H,29,33)(H,31,32)
InChIKeyUCRLEPUKBDWXBX-UHFFFAOYSA-N
MW522.70 g/mol
LogP5.86
Rot. Bonds8

About 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide

3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 22431153) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide
PubChem CID22431153
Molecular FormulaC27H30N4O3S2
Molecular Weight522.70 g/mol
Exact Mass522.18
IUPAC Name3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide
SMILESCOCCCNC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3sccc3C)c2c1N
InChIInChI=1S/C27H30N4O3S2/c1-14-7-8-18(16(3)13-14)31-25(32)19-17(4)30-27-21(20(19)23-15(2)9-12-35-23)22(28)24(36-27)26(33)29-10-6-11-34-5/h7-9,12-13H,6,10-11,28H2,1-5H3,(H,29,33)(H,31,32)
InChIKeyUCRLEPUKBDWXBX-UHFFFAOYSA-N
XLogP5.86
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide?
The IUPAC name of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide (CID 22431153) is 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide?
The canonical SMILES for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide is COCCCNC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3sccc3C)c2c1N.
What is the InChIKey of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide?
The InChIKey is UCRLEPUKBDWXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-14-7-8-18(16(3)13-14)31-25(32)19-17(4)30-27-21(20(19)23-15(2)9-12-35-23)22(28)24(36-27)26(33)29-10-6-11-34-5/h7-9,12-13H,6,10-11,28H2,1-5H3,(H,29,33)(H,31,32).
What are the key properties of 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide?
3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 522.70 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-N-(2,4-dimethylphenyl)-2-N-(3-methoxypropyl)-6-methyl-4-(3-methylthiophen-2-yl)thieno[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 22431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).