4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate

C56H57N9O10S3 — CID 159662343

About 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate

4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate (PubChem CID 159662343) has the molecular formula C56H57N9O10S3 and a molecular weight of 1112.33 g/mol. Its IUPAC name is 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate
• PubChem CID: 159662343
• Molecular Formula: C56H57N9O10S3
• Molecular Weight: 1112.33 g/mol
• Exact Mass: 1111.34
• IUPAC Name: 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCN)cc1.COC(=O)c1ccc(CCNC(=O)c2sc3nc(C)ccc3c2N)cc1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(C(=O)O)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1
• InChI: InChI=1S/C19H19N3O3S.C18H17N3O3S.C10H13NO2.C9H8N2O2S/c1-11-3-8-14-15(20)16(26-18(14)22-11)17(23)21-10-9-12-4-6-13(7-5-12)19(24)25-2;1-10-2-7-13-14(19)15(25-17(13)21-10)16(22)20-9-8-11-3-5-12(6-4-11)18(23)24;1-13-10(12)9-4-2-8(3-5-9)6-7-11;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h3-8H,9-10,20H2,1-2H3,(H,21,23);2-7H,8-9,19H2,1H3,(H,20,22)(H,23,24);2-5H,6-7,11H2,1H3;2-3H,10H2,1H3,(H,12,13)
• InChIKey: MSYYLDRNPHRPFU-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 328.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1112.33
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate?

The IUPAC name of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate (CID 159662343) is 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate.

What is the SMILES notation for 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate?

The canonical SMILES for 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate is COC(=O)c1ccc(CCN)cc1.COC(=O)c1ccc(CCNC(=O)c2sc3nc(C)ccc3c2N)cc1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(C(=O)O)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.

What is the InChIKey of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate?

The InChIKey is MSYYLDRNPHRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S.C18H17N3O3S.C10H13NO2.C9H8N2O2S/c1-11-3-8-14-15(20)16(26-18(14)22-11)17(23)21-10-9-12-4-6-13(7-5-12)19(24)25-2;1-10-2-7-13-14(19)15(25-17(13)21-10)16(22)20-9-8-11-3-5-12(6-4-11)18(23)24;1-13-10(12)9-4-2-8(3-5-9)6-7-11;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h3-8H,9-10,20H2,1-2H3,(H,21,23);2-7H,8-9,19H2,1H3,(H,20,22)(H,23,24);2-5H,6-7,11H2,1H3;2-3H,10H2,1H3,(H,12,13).

What are the key properties of 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate?

4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate has a molecular weight of 1112.33 g/mol, XLogP of 8.66, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoic acid;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]benzoate is sourced from PubChem (CID 159662343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).