ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate

C17H17Cl2NO5S — CID 19415733

IUPACethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2cccc(Cl)c2Cl)o1
InChIInChI=1S/C17H17Cl2NO5S/c1-2-23-17(22)12(9-26)20-16(21)14-7-6-10(25-14)8-24-13-5-3-4-11(18)15(13)19/h3-7,12,26H,2,8-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyCCVFFERCNDBHAH-LBPRGKRZSA-N
MW418.30 g/mol
LogP3.76
Rot. Bonds8

About ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 19415733) has the molecular formula C17H17Cl2NO5S and a molecular weight of 418.30 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID19415733
Molecular FormulaC17H17Cl2NO5S
Molecular Weight418.30 g/mol
Exact Mass417.02
IUPAC Nameethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2cccc(Cl)c2Cl)o1
InChIInChI=1S/C17H17Cl2NO5S/c1-2-23-17(22)12(9-26)20-16(21)14-7-6-10(25-14)8-24-13-5-3-4-11(18)15(13)19/h3-7,12,26H,2,8-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyCCVFFERCNDBHAH-LBPRGKRZSA-N
XLogP3.76
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate with MolForge

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Related Compounds

ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19461268
N-butyl-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19415847
ethyl 2-amino-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]propanoate
CID 170885417
ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19465420
5-[(2-chlorophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 6458696
N-(cyclopropylmethyl)-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 95756198
5-[(2,3-dichlorophenoxy)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753507
5-[(2,3-dichlorophenoxy)methyl]-N-(3-methoxyphenyl)furan-2-carboxamide
CID 19415701
5-[(2,3-dichlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]furan-2-carboxamide
CID 19415798
5-[(2-ethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 7018661
5-[(2,3-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]furan-2-carboxamide
CID 19415778
5-[(2,3-dichlorophenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19415790

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate (CID 19415733) is ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1ccc(COc2cccc(Cl)c2Cl)o1.
What is the InChIKey of ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is CCVFFERCNDBHAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17Cl2NO5S/c1-2-23-17(22)12(9-26)20-16(21)14-7-6-10(25-14)8-24-13-5-3-4-11(18)15(13)19/h3-7,12,26H,2,8-9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 418.30 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19415733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).