2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide

C34H44N4O4S — CID 44517027

IUPAC2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
SMILESCCCCCCCOc1c(C(=O)N/N=C\c2ccccc2)sc(C(=O)N/N=C\c2ccccc2)c1OCCCCCCC
InChIInChI=1S/C34H44N4O4S/c1-3-5-7-9-17-23-41-29-30(42-24-18-10-8-6-4-2)32(34(40)38-36-26-28-21-15-12-16-22-28)43-31(29)33(39)37-35-25-27-19-13-11-14-20-27/h11-16,19-22,25-26H,3-10,17-18,23-24H2,1-2H3,(H,37,39)(H,38,40)/b35-25-,36-26-
InChIKeyNHUJYEXILHTGFZ-SDURLSCFSA-N
MW604.82 g/mol
LogP7.97
Rot. Bonds20

About 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide

2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide (PubChem CID 44517027) has the molecular formula C34H44N4O4S and a molecular weight of 604.82 g/mol. Its IUPAC name is 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
PubChem CID44517027
Molecular FormulaC34H44N4O4S
Molecular Weight604.82 g/mol
Exact Mass604.31
IUPAC Name2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
SMILESCCCCCCCOc1c(C(=O)N/N=C\c2ccccc2)sc(C(=O)N/N=C\c2ccccc2)c1OCCCCCCC
InChIInChI=1S/C34H44N4O4S/c1-3-5-7-9-17-23-41-29-30(42-24-18-10-8-6-4-2)32(34(40)38-36-26-28-21-15-12-16-22-28)43-31(29)33(39)37-35-25-27-19-13-11-14-20-27/h11-16,19-22,25-26H,3-10,17-18,23-24H2,1-2H3,(H,37,39)(H,38,40)/b35-25-,36-26-
InChIKeyNHUJYEXILHTGFZ-SDURLSCFSA-N
XLogP7.97
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N,5-N-bis[(E)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
CID 45484478
2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
CID 44517360
N-(benzylideneamino)-2,4-dihexoxybenzamide
CID 162378074
2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
CID 135867861
N-[(E)-benzylideneamino]-2-(4-octoxyphenoxy)acetamide
CID 46501793
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
N-[(4-octoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 2329565
2-N,5-N-bis[(Z)-(2-amino-3-pyridinyl)methylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
CID 44516695
2,4-dimethyl-N-[(E)-(3-pentoxyphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 110340499
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
2-chloro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7782249

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide (CID 44517027) is 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide is CCCCCCCOc1c(C(=O)N/N=C\c2ccccc2)sc(C(=O)N/N=C\c2ccccc2)c1OCCCCCCC.
What is the InChIKey of 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
The InChIKey is NHUJYEXILHTGFZ-SDURLSCFSA-N. The full InChI is InChI=1S/C34H44N4O4S/c1-3-5-7-9-17-23-41-29-30(42-24-18-10-8-6-4-2)32(34(40)38-36-26-28-21-15-12-16-22-28)43-31(29)33(39)37-35-25-27-19-13-11-14-20-27/h11-16,19-22,25-26H,3-10,17-18,23-24H2,1-2H3,(H,37,39)(H,38,40)/b35-25-,36-26-.
What are the key properties of 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide has a molecular weight of 604.82 g/mol, XLogP of 7.97, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide is sourced from PubChem (CID 44517027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).