13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

C30H34N2O4S — CID 165030444

IUPAC13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)s1)c1ccc(C)cc1
InChIInChI=1S/C30H34N2O4S/c1-24-3-5-25(6-4-24)29(31-2)23-28-11-12-30(37-28)26-7-9-27(10-8-26)32-13-15-33-17-19-35-21-22-36-20-18-34-16-14-32/h3-12,23H,13-22H2,1H3/b29-23-
InChIKeyHGCWRQVXFWGQTB-FAJYDZGRSA-N
MW518.68 g/mol
LogP6.03
Rot. Bonds4

About 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 165030444) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID165030444
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Name13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)s1)c1ccc(C)cc1
InChIInChI=1S/C30H34N2O4S/c1-24-3-5-25(6-4-24)29(31-2)23-28-11-12-30(37-28)26-7-9-27(10-8-26)32-13-15-33-17-19-35-21-22-36-20-18-34-16-14-32/h3-12,23H,13-22H2,1H3/b29-23-
InChIKeyHGCWRQVXFWGQTB-FAJYDZGRSA-N
XLogP6.03
TPSA44.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701
ethane;(4-methylphenyl)-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazene
CID 157373423
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile
CID 10734554
4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]morpholine
CID 50769427
5-methyl-4-[2-[2-methyl-5-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carbaldehyde
CID 102530679
4-(4-isocyanophenyl)morpholine
CID 2771564
(4-methylphenyl)-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)methanone
CID 110316193
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
5-(4-methylphenyl)-1-(4-morpholin-4-ylphenyl)pentan-1-one
CID 90150489

Frequently Asked Questions

What is the IUPAC name of 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 165030444) is 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is [C-]#[N+]/C(=C\c1ccc(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)s1)c1ccc(C)cc1.
What is the InChIKey of 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is HGCWRQVXFWGQTB-FAJYDZGRSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-24-3-5-25(6-4-24)29(31-2)23-28-11-12-30(37-28)26-7-9-27(10-8-26)32-13-15-33-17-19-35-21-22-36-20-18-34-16-14-32/h3-12,23H,13-22H2,1H3/b29-23-.
What are the key properties of 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 518.68 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 165030444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).