N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide

C19H17N3O5S — CID 11921543

IUPACN-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)/C(=N/NC(=O)c4ccsc4)[C@H]23)cc1
InChIInChI=1S/C19H17N3O5S/c1-24-12-4-2-10(3-5-12)15-14-16(20-21-18(23)11-6-7-28-9-11)19-25-8-13(26-19)17(14)27-22-15/h2-7,9,13-14,17,19H,8H2,1H3,(H,21,23)/b20-16+/t13-,14+,17-,19-/m1/s1
InChIKeyWLPRYIDFGAYGMT-VWZRAIQGSA-N
MW399.43 g/mol
LogP2.02
Rot. Bonds4

About N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide

N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide (PubChem CID 11921543) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide
PubChem CID11921543
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)/C(=N/NC(=O)c4ccsc4)[C@H]23)cc1
InChIInChI=1S/C19H17N3O5S/c1-24-12-4-2-10(3-5-12)15-14-16(20-21-18(23)11-6-7-28-9-11)19-25-8-13(26-19)17(14)27-22-15/h2-7,9,13-14,17,19H,8H2,1H3,(H,21,23)/b20-16+/t13-,14+,17-,19-/m1/s1
InChIKeyWLPRYIDFGAYGMT-VWZRAIQGSA-N
XLogP2.02
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide?
The IUPAC name of N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide (CID 11921543) is N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide?
The canonical SMILES for N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide is COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)/C(=N/NC(=O)c4ccsc4)[C@H]23)cc1.
What is the InChIKey of N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide?
The InChIKey is WLPRYIDFGAYGMT-VWZRAIQGSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-24-12-4-2-10(3-5-12)15-14-16(20-21-18(23)11-6-7-28-9-11)19-25-8-13(26-19)17(14)27-22-15/h2-7,9,13-14,17,19H,8H2,1H3,(H,21,23)/b20-16+/t13-,14+,17-,19-/m1/s1.
What are the key properties of N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide?
N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide is sourced from PubChem (CID 11921543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).