2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid

C47H51N7O12S3 — CID 157254129

IUPAC2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOCCOC(=O)[C@@H](CNC(=O)c1cc2nccc(C)c2s1)NC(=O)OCc1ccccc1.COCCOC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1.Cc1ccnc2cc(C(=O)O)sc12
InChIInChI=1S/C23H25N3O6S.C15H19N3O4S.C9H7NO2S/c1-15-8-9-24-17-12-19(33-20(15)17)21(27)25-13-18(22(28)31-11-10-30-2)26-23(29)32-14-16-6-4-3-5-7-16;1-9-3-4-17-11-7-12(23-13(9)11)14(19)18-8-10(16)15(20)22-6-5-21-2;1-5-2-3-10-6-4-7(9(11)12)13-8(5)6/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,25,27)(H,26,29);3-4,7,10H,5-6,8,16H2,1-2H3,(H,18,19);2-4H,1H3,(H,11,12)/t18-;10-;/m11./s1
InChIKeyAWRLSYZMFKGAOM-XOHZQVQUSA-N
MW1002.16 g/mol
LogP5.97
Rot. Bonds18

About 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid

2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 157254129) has the molecular formula C47H51N7O12S3 and a molecular weight of 1002.16 g/mol. Its IUPAC name is 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID157254129
Molecular FormulaC47H51N7O12S3
Molecular Weight1002.16 g/mol
Exact Mass1001.28
IUPAC Name2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOCCOC(=O)[C@@H](CNC(=O)c1cc2nccc(C)c2s1)NC(=O)OCc1ccccc1.COCCOC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1.Cc1ccnc2cc(C(=O)O)sc12
InChIInChI=1S/C23H25N3O6S.C15H19N3O4S.C9H7NO2S/c1-15-8-9-24-17-12-19(33-20(15)17)21(27)25-13-18(22(28)31-11-10-30-2)26-23(29)32-14-16-6-4-3-5-7-16;1-9-3-4-17-11-7-12(23-13(9)11)14(19)18-8-10(16)15(20)22-6-5-21-2;1-5-2-3-10-6-4-7(9(11)12)13-8(5)6/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,25,27)(H,26,29);3-4,7,10H,5-6,8,16H2,1-2H3,(H,18,19);2-4H,1H3,(H,11,12)/t18-;10-;/m11./s1
InChIKeyAWRLSYZMFKGAOM-XOHZQVQUSA-N
XLogP5.97
TPSA269.58 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.16
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

KDM5 inhibitor N71
CID 137321153
KDM5A covalent inhibitor N73
CID 137796285
2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 134828063
2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 134828064
2-[(R)-2-piperidin-1-ylethoxy-[3-(prop-2-enoylamino)phenyl]methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 137349490
2-[(S)-[3-[4-(dimethylamino)butanoylamino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 137349539
benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155457951
Methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155570680
benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155570683
Benzyl 3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155570696
Benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155570699
Benzyl 2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155570709

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid (CID 157254129) is 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid is COCCOC(=O)[C@@H](CNC(=O)c1cc2nccc(C)c2s1)NC(=O)OCc1ccccc1.COCCOC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1.Cc1ccnc2cc(C(=O)O)sc12.
What is the InChIKey of 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is AWRLSYZMFKGAOM-XOHZQVQUSA-N. The full InChI is InChI=1S/C23H25N3O6S.C15H19N3O4S.C9H7NO2S/c1-15-8-9-24-17-12-19(33-20(15)17)21(27)25-13-18(22(28)31-11-10-30-2)26-23(29)32-14-16-6-4-3-5-7-16;1-9-3-4-17-11-7-12(23-13(9)11)14(19)18-8-10(16)15(20)22-6-5-21-2;1-5-2-3-10-6-4-7(9(11)12)13-8(5)6/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,25,27)(H,26,29);3-4,7,10H,5-6,8,16H2,1-2H3,(H,18,19);2-4H,1H3,(H,11,12)/t18-;10-;/m11./s1.
What are the key properties of 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid?
2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 1002.16 g/mol, XLogP of 5.97, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;2-methoxyethyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 157254129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).