ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate

C19H19Cl2N5O5S — CID 20619320

IUPACethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cscc1CN=[N+]=[N-])c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C19H19Cl2N5O5S/c1-2-31-17(28)5-15(12-3-11(20)4-14(21)18(12)29)25-16(27)7-23-19(30)13-9-32-8-10(13)6-24-26-22/h3-4,8-9,15,29H,2,5-7H2,1H3,(H,23,30)(H,25,27)
InChIKeyIOPZALFTYDLAIR-UHFFFAOYSA-N
MW500.36 g/mol
LogP4.11
Rot. Bonds10

About ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate

ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (PubChem CID 20619320) has the molecular formula C19H19Cl2N5O5S and a molecular weight of 500.36 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
PubChem CID20619320
Molecular FormulaC19H19Cl2N5O5S
Molecular Weight500.36 g/mol
Exact Mass499.05
IUPAC Nameethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cscc1CN=[N+]=[N-])c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C19H19Cl2N5O5S/c1-2-31-17(28)5-15(12-3-11(20)4-14(21)18(12)29)25-16(27)7-23-19(30)13-9-32-8-10(13)6-24-26-22/h3-4,8-9,15,29H,2,5-7H2,1H3,(H,23,30)(H,25,27)
InChIKeyIOPZALFTYDLAIR-UHFFFAOYSA-N
XLogP4.11
TPSA153.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (CID 20619320) is ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cscc1CN=[N+]=[N-])c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The InChIKey is IOPZALFTYDLAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O5S/c1-2-31-17(28)5-15(12-3-11(20)4-14(21)18(12)29)25-16(27)7-23-19(30)13-9-32-8-10(13)6-24-26-22/h3-4,8-9,15,29H,2,5-7H2,1H3,(H,23,30)(H,25,27).
What are the key properties of ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate has a molecular weight of 500.36 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 20619320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).