N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide

C16H19IN2OS — CID 78949828

IUPACN-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide
SMILESCCN(CC)Cc1cccc(NC(=O)c2csc(I)c2)c1
InChIInChI=1S/C16H19IN2OS/c1-3-19(4-2)10-12-6-5-7-14(8-12)18-16(20)13-9-15(17)21-11-13/h5-9,11H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyWTUGNAFDTCKVFV-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.45
Rot. Bonds6

About N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide

N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide (PubChem CID 78949828) has the molecular formula C16H19IN2OS and a molecular weight of 414.31 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide
PubChem CID78949828
Molecular FormulaC16H19IN2OS
Molecular Weight414.31 g/mol
Exact Mass414.03
IUPAC NameN-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide
SMILESCCN(CC)Cc1cccc(NC(=O)c2csc(I)c2)c1
InChIInChI=1S/C16H19IN2OS/c1-3-19(4-2)10-12-6-5-7-14(8-12)18-16(20)13-9-15(17)21-11-13/h5-9,11H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyWTUGNAFDTCKVFV-UHFFFAOYSA-N
XLogP4.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 115339180
N-[3-(diethylaminomethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 63050106
N-[3-(diethylaminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 43073865
5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide
CID 78949879
ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
CID 78949117
N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43073846
N-[3-(dimethylsulfamoyl)phenyl]-5-iodothiophene-3-carboxamide
CID 78949623
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
N-[3-(diethylaminomethyl)phenyl]-2-phenylbenzamide
CID 38755706
N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-5-iodothiophene-3-carboxamide
CID 79691493
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide
CID 47047150
N-(4-ethoxyphenyl)-5-iodothiophene-3-carboxamide
CID 78949254

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide (CID 78949828) is N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide is CCN(CC)Cc1cccc(NC(=O)c2csc(I)c2)c1.
What is the InChIKey of N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide?
The InChIKey is WTUGNAFDTCKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2OS/c1-3-19(4-2)10-12-6-5-7-14(8-12)18-16(20)13-9-15(17)21-11-13/h5-9,11H,3-4,10H2,1-2H3,(H,18,20).
What are the key properties of N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide?
N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide has a molecular weight of 414.31 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 78949828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).