2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide

C33H45FN6O2S — CID 66637916

IUPAC2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
SMILESCCN(CC)CCN(CCN(CC)CC)Cc1cccc(C(=O)Nc2scc(C)c2C(=O)NN=Cc2ccc(F)cc2)c1
InChIInChI=1S/C33H45FN6O2S/c1-6-38(7-2)17-19-40(20-18-39(8-3)9-4)23-27-11-10-12-28(21-27)31(41)36-33-30(25(5)24-43-33)32(42)37-35-22-26-13-15-29(34)16-14-26/h10-16,21-22,24H,6-9,17-20,23H2,1-5H3,(H,36,41)(H,37,42)
InChIKeyZGFBFJZRDFBUDV-UHFFFAOYSA-N
MW608.83 g/mol
LogP5.70
Rot. Bonds17

About 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide

2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide (PubChem CID 66637916) has the molecular formula C33H45FN6O2S and a molecular weight of 608.83 g/mol. Its IUPAC name is 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
PubChem CID66637916
Molecular FormulaC33H45FN6O2S
Molecular Weight608.83 g/mol
Exact Mass608.33
IUPAC Name2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
SMILESCCN(CC)CCN(CCN(CC)CC)Cc1cccc(C(=O)Nc2scc(C)c2C(=O)NN=Cc2ccc(F)cc2)c1
InChIInChI=1S/C33H45FN6O2S/c1-6-38(7-2)17-19-40(20-18-39(8-3)9-4)23-27-11-10-12-28(21-27)31(41)36-33-30(25(5)24-43-33)32(42)37-35-22-26-13-15-29(34)16-14-26/h10-16,21-22,24H,6-9,17-20,23H2,1-5H3,(H,36,41)(H,37,42)
InChIKeyZGFBFJZRDFBUDV-UHFFFAOYSA-N
XLogP5.70
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide (CID 66637916) is 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide is CCN(CC)CCN(CCN(CC)CC)Cc1cccc(C(=O)Nc2scc(C)c2C(=O)NN=Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?
The InChIKey is ZGFBFJZRDFBUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN6O2S/c1-6-38(7-2)17-19-40(20-18-39(8-3)9-4)23-27-11-10-12-28(21-27)31(41)36-33-30(25(5)24-43-33)32(42)37-35-22-26-13-15-29(34)16-14-26/h10-16,21-22,24H,6-9,17-20,23H2,1-5H3,(H,36,41)(H,37,42).
What are the key properties of 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?
2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide has a molecular weight of 608.83 g/mol, XLogP of 5.70, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 66637916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).