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

C56H57ClN6O13S2 — CID 157234909

IUPACbenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCCOc1ccnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12.CCOc1ccnc2cc(C(=O)O)sc12.Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H27N3O6S.C18H20N2O4.C10H9NO3S.ClH/c1-2-35-23-13-14-29-21-15-24(38-25(21)23)26(32)30-16-22(27(33)36-17-19-9-5-3-6-10-19)31-28(34)37-18-20-11-7-4-8-12-20;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;1-2-14-7-3-4-11-6-5-8(10(12)13)15-9(6)7;/h3-15,22H,2,16-18H2,1H3,(H,30,32)(H,31,34);1-10,16H,11-13,19H2,(H,20,22);3-5H,2H2,1H3,(H,12,13);1H/t22-;16-;;/m11../s1
InChIKeyQXKJBDOFBVXXLC-FWMYHVGISA-N
MW1121.69 g/mol
LogP9.26
Rot. Bonds21

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

benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 157234909) has the molecular formula C56H57ClN6O13S2 and a molecular weight of 1121.69 g/mol. Its IUPAC name is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
PubChem CID157234909
Molecular FormulaC56H57ClN6O13S2
Molecular Weight1121.69 g/mol
Exact Mass1120.31
IUPAC Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCCOc1ccnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12.CCOc1ccnc2cc(C(=O)O)sc12.Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H27N3O6S.C18H20N2O4.C10H9NO3S.ClH/c1-2-35-23-13-14-29-21-15-24(38-25(21)23)26(32)30-16-22(27(33)36-17-19-9-5-3-6-10-19)31-28(34)37-18-20-11-7-4-8-12-20;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;1-2-14-7-3-4-11-6-5-8(10(12)13)15-9(6)7;/h3-15,22H,2,16-18H2,1H3,(H,30,32)(H,31,34);1-10,16H,11-13,19H2,(H,20,22);3-5H,2H2,1H3,(H,12,13);1H/t22-;16-;;/m11../s1
InChIKeyQXKJBDOFBVXXLC-FWMYHVGISA-N
XLogP9.26
TPSA265.92 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.69
LogP ≤ 59.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

Methyl {[3-({[7-(3-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)thieno[3,2-b]pyridin-2-yl]carbonyl}amino)propyl]amino}acetate
CID 86290461
Ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
CID 86290582
Ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 86290663
Ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 86290664
Methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 86290704
Ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate
CID 86290706
Ethyl [4-({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)piperazin-1-yl]acetate
CID 86290707
Methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethylamino]acetate
CID 86290748
2-[[7-[4-[(2-Fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
CID 51040740
2-[[7-[4-[3-(2-Fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
CID 58172936
3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide
CID 58207747
3-[[3-Fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzoic acid
CID 58236574

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (CID 157234909) is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[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-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is CCOc1ccnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12.CCOc1ccnc2cc(C(=O)O)sc12.Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is QXKJBDOFBVXXLC-FWMYHVGISA-N. The full InChI is InChI=1S/C28H27N3O6S.C18H20N2O4.C10H9NO3S.ClH/c1-2-35-23-13-14-29-21-15-24(38-25(21)23)26(32)30-16-22(27(33)36-17-19-9-5-3-6-10-19)31-28(34)37-18-20-11-7-4-8-12-20;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;1-2-14-7-3-4-11-6-5-8(10(12)13)15-9(6)7;/h3-15,22H,2,16-18H2,1H3,(H,30,32)(H,31,34);1-10,16H,11-13,19H2,(H,20,22);3-5H,2H2,1H3,(H,12,13);1H/t22-;16-;;/m11../s1.
What are the key properties of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1121.69 g/mol, XLogP of 9.26, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-3-[(7-ethoxythieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-ethoxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 157234909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).