3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide

C28H35N5O2S — CID 23107522

IUPAC3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide
SMILESCCN(CC)CCNCc1cccc(C(=O)Nc2c(C)csc2C(=O)N/N=C/c2ccc(C)cc2)c1
InChIInChI=1S/C28H35N5O2S/c1-5-33(6-2)15-14-29-17-23-8-7-9-24(16-23)27(34)31-25-21(4)19-36-26(25)28(35)32-30-18-22-12-10-20(3)11-13-22/h7-13,16,18-19,29H,5-6,14-15,17H2,1-4H3,(H,31,34)(H,32,35)/b30-18+
InChIKeyIDTGVDCZHMFKDG-UXHLAJHPSA-N
MW505.69 g/mol
LogP4.81
Rot. Bonds12

About 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide

3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 23107522) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID23107522
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide
SMILESCCN(CC)CCNCc1cccc(C(=O)Nc2c(C)csc2C(=O)N/N=C/c2ccc(C)cc2)c1
InChIInChI=1S/C28H35N5O2S/c1-5-33(6-2)15-14-29-17-23-8-7-9-24(16-23)27(34)31-25-21(4)19-36-26(25)28(35)32-30-18-22-12-10-20(3)11-13-22/h7-13,16,18-19,29H,5-6,14-15,17H2,1-4H3,(H,31,34)(H,32,35)/b30-18+
InChIKeyIDTGVDCZHMFKDG-UXHLAJHPSA-N
XLogP4.81
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide (CID 23107522) is 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide is CCN(CC)CCNCc1cccc(C(=O)Nc2c(C)csc2C(=O)N/N=C/c2ccc(C)cc2)c1.
What is the InChIKey of 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is IDTGVDCZHMFKDG-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-5-33(6-2)15-14-29-17-23-8-7-9-24(16-23)27(34)31-25-21(4)19-36-26(25)28(35)32-30-18-22-12-10-20(3)11-13-22/h7-13,16,18-19,29H,5-6,14-15,17H2,1-4H3,(H,31,34)(H,32,35)/b30-18+.
What are the key properties of 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide?
3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 505.69 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 23107522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).