3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile

C27H36N4OS — CID 145461164

IUPAC3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile
SMILESC=C(NC(c1cc(-c2cccc(C#N)c2)cs1)C(C=O)CCNC1CCCCCC1)N(C)C
InChIInChI=1S/C27H36N4OS/c1-20(31(2)3)30-27(23(18-32)13-14-29-25-11-6-4-5-7-12-25)26-16-24(19-33-26)22-10-8-9-21(15-22)17-28/h8-10,15-16,18-19,23,25,27,29-30H,1,4-7,11-14H2,2-3H3
InChIKeyYWJFEXWPBRXMFU-UHFFFAOYSA-N
MW464.68 g/mol
LogP5.47
Rot. Bonds11

About 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile

3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile (PubChem CID 145461164) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile
PubChem CID145461164
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile
SMILESC=C(NC(c1cc(-c2cccc(C#N)c2)cs1)C(C=O)CCNC1CCCCCC1)N(C)C
InChIInChI=1S/C27H36N4OS/c1-20(31(2)3)30-27(23(18-32)13-14-29-25-11-6-4-5-7-12-25)26-16-24(19-33-26)22-10-8-9-21(15-22)17-28/h8-10,15-16,18-19,23,25,27,29-30H,1,4-7,11-14H2,2-3H3
InChIKeyYWJFEXWPBRXMFU-UHFFFAOYSA-N
XLogP5.47
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile (CID 145461164) is 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile is C=C(NC(c1cc(-c2cccc(C#N)c2)cs1)C(C=O)CCNC1CCCCCC1)N(C)C.
What is the InChIKey of 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile?
The InChIKey is YWJFEXWPBRXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-20(31(2)3)30-27(23(18-32)13-14-29-25-11-6-4-5-7-12-25)26-16-24(19-33-26)22-10-8-9-21(15-22)17-28/h8-10,15-16,18-19,23,25,27,29-30H,1,4-7,11-14H2,2-3H3.
What are the key properties of 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile?
3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile has a molecular weight of 464.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 145461164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).