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

C54H50ClF3N6O11S2 — CID 158601597

IUPACbenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCc1ccnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12.Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(O)c1cc2nccc(C(F)(F)F)c2s1
InChIInChI=1S/C27H25N3O5S.C18H20N2O4.C9H4F3NO2S.ClH/c1-18-12-13-28-21-14-23(36-24(18)21)25(31)29-15-22(26(32)34-16-19-8-4-2-5-9-19)30-27(33)35-17-20-10-6-3-7-11-20;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;10-9(11,12)4-1-2-13-5-3-6(8(14)15)16-7(4)5;/h2-14,22H,15-17H2,1H3,(H,29,31)(H,30,33);1-10,16H,11-13,19H2,(H,20,22);1-3H,(H,14,15);1H/t22-;16-;;/m11../s1
InChIKeyYRTWCJYJBRHYEJ-FWMYHVGISA-N
MW1115.61 g/mol
LogP9.79
Rot. Bonds17

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

benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 158601597) has the molecular formula C54H50ClF3N6O11S2 and a molecular weight of 1115.61 g/mol. Its IUPAC name is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
PubChem CID158601597
Molecular FormulaC54H50ClF3N6O11S2
Molecular Weight1115.61 g/mol
Exact Mass1114.26
IUPAC Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCc1ccnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12.Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(O)c1cc2nccc(C(F)(F)F)c2s1
InChIInChI=1S/C27H25N3O5S.C18H20N2O4.C9H4F3NO2S.ClH/c1-18-12-13-28-21-14-23(36-24(18)21)25(31)29-15-22(26(32)34-16-19-8-4-2-5-9-19)30-27(33)35-17-20-10-6-3-7-11-20;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;10-9(11,12)4-1-2-13-5-3-6(8(14)15)16-7(4)5;/h2-14,22H,15-17H2,1H3,(H,29,31)(H,30,33);1-10,16H,11-13,19H2,(H,20,22);1-3H,(H,14,15);1H/t22-;16-;;/m11../s1
InChIKeyYRTWCJYJBRHYEJ-FWMYHVGISA-N
XLogP9.79
TPSA247.46 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.61
LogP ≤ 59.79
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-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)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-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (CID 158601597) is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)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-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is Cc1ccnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12.Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(O)c1cc2nccc(C(F)(F)F)c2s1.
What is the InChIKey of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is YRTWCJYJBRHYEJ-FWMYHVGISA-N. The full InChI is InChI=1S/C27H25N3O5S.C18H20N2O4.C9H4F3NO2S.ClH/c1-18-12-13-28-21-14-23(36-24(18)21)25(31)29-15-22(26(32)34-16-19-8-4-2-5-9-19)30-27(33)35-17-20-10-6-3-7-11-20;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;10-9(11,12)4-1-2-13-5-3-6(8(14)15)16-7(4)5;/h2-14,22H,15-17H2,1H3,(H,29,31)(H,30,33);1-10,16H,11-13,19H2,(H,20,22);1-3H,(H,14,15);1H/t22-;16-;;/m11../s1.
What are the key properties of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1115.61 g/mol, XLogP of 9.79, 17 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-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158601597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).