benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride

C54H49ClF4N6O11S2 — CID 157322504

IUPACbenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(N[C@H](CNC(=O)c1cc2nccc(C(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)c1cc2nccc(C(F)F)c2s1
InChIInChI=1S/C27H23F2N3O5S.C18H20N2O4.C9H5F2NO2S.ClH/c28-24(29)19-11-12-30-20-13-22(38-23(19)20)25(33)31-14-21(26(34)36-15-17-7-3-1-4-8-17)32-27(35)37-16-18-9-5-2-6-10-18;19-11-16(17(21)23-12-14-7-3-1-4-8-14)20-18(22)24-13-15-9-5-2-6-10-15;10-8(11)4-1-2-12-5-3-6(9(13)14)15-7(4)5;/h1-13,21,24H,14-16H2,(H,31,33)(H,32,35);1-10,16H,11-13,19H2,(H,20,22);1-3,8H,(H,13,14);1H/t21-;16-;;/m11../s1
InChIKeyKWFZDGZUZVZHPR-BOWHADJESA-N
MW1133.60 g/mol
LogP10.34
Rot. Bonds19

About benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride

benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 157322504) has the molecular formula C54H49ClF4N6O11S2 and a molecular weight of 1133.60 g/mol. Its IUPAC name is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
PubChem CID157322504
Molecular FormulaC54H49ClF4N6O11S2
Molecular Weight1133.60 g/mol
Exact Mass1132.25
IUPAC Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(N[C@H](CNC(=O)c1cc2nccc(C(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)c1cc2nccc(C(F)F)c2s1
InChIInChI=1S/C27H23F2N3O5S.C18H20N2O4.C9H5F2NO2S.ClH/c28-24(29)19-11-12-30-20-13-22(38-23(19)20)25(33)31-14-21(26(34)36-15-17-7-3-1-4-8-17)32-27(35)37-16-18-9-5-2-6-10-18;19-11-16(17(21)23-12-14-7-3-1-4-8-14)20-18(22)24-13-15-9-5-2-6-10-15;10-8(11)4-1-2-12-5-3-6(9(13)14)15-7(4)5;/h1-13,21,24H,14-16H2,(H,31,33)(H,32,35);1-10,16H,11-13,19H2,(H,20,22);1-3,8H,(H,13,14);1H/t21-;16-;;/m11../s1
InChIKeyKWFZDGZUZVZHPR-BOWHADJESA-N
XLogP10.34
TPSA247.46 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.60
LogP ≤ 510.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

KDM5 inhibitor N71
CID 137321153
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
Ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid
CID 87301863
N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
CID 87500995
Benzyl 3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155457937
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (CID 157322504) is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(N[C@H](CNC(=O)c1cc2nccc(C(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)c1cc2nccc(C(F)F)c2s1.
What is the InChIKey of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is KWFZDGZUZVZHPR-BOWHADJESA-N. The full InChI is InChI=1S/C27H23F2N3O5S.C18H20N2O4.C9H5F2NO2S.ClH/c28-24(29)19-11-12-30-20-13-22(38-23(19)20)25(33)31-14-21(26(34)36-15-17-7-3-1-4-8-17)32-27(35)37-16-18-9-5-2-6-10-18;19-11-16(17(21)23-12-14-7-3-1-4-8-14)20-18(22)24-13-15-9-5-2-6-10-15;10-8(11)4-1-2-12-5-3-6(9(13)14)15-7(4)5;/h1-13,21,24H,14-16H2,(H,31,33)(H,32,35);1-10,16H,11-13,19H2,(H,20,22);1-3,8H,(H,13,14);1H/t21-;16-;;/m11../s1.
What are the key properties of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1133.60 g/mol, XLogP of 10.34, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(difluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 157322504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).